Y. Waheed
35303643700
Publications - 15
Exploring murE protein inhibitors of Tropheryma whipplei through pharmacoinformatic approaches incorporating solubility-enhancing formulation insights
Publication Name: Frontiers in Pharmacology
Publication Date: 2025-01-01
Volume: 16
Issue: Unknown
Page Range: Unknown
Description:
Tropheryma whipplei the causative agent of Whipple disease, presents a diagnostic challenge due to its diverse symptomatology, including weight loss, abdominal pain, diarrhea, joint pain, fever, and occasionally neurological manifestations. Its resistance to fluoroquinolones complicates treatment further. Traditional methods for antibiotic susceptibility testing are ineffective as Tropheryma whipplei cannot be cultured in axenic media. To address this, we explored potential drug targets within its core genome as no drug targets from this bacterium have been studied so far. murE, a macrolide-resistant enzyme, emerged as a promising candidate exhibiting both resistance and drug target characteristics. We screened over 1,000 lead-like Ayurvedic compounds against the target enzyme UDP-N-acetylmuramyl-tripeptide synthetase and identified three promising candidates: (1) Ergost-5-en-3-ol (3beta,24xi), (2) [6]-Gingerdiol 3-monoacetate, and (3) Valtrate. DiffDock and GNINA rescoring yielded consistent binding strength rankings. Molecular dynamics simulations over 100 nanoseconds confirmed stable interactions with these compounds. ADMET analysis indicated low water solubility, but coupling with cyclodextrin SBE-β-CD improved solubility. None of the compounds showed hepatotoxic effects, though Valtrate exhibited AMES toxicity. Based on the favorable properties, we propose scaffold hopping and further in vitro/in vivo studies on [6]-Gingerdiol 3-monoacetate. Our findings offer potential avenues for combating T. whipplei infections, addressing the limitations posed by antibiotic resistance.
Open Access: Yes
Bacterial infections and antimicrobial resistance patterns: a comprehensive analysis of health dynamics across regions in Pakistan (2013-2023)
Publication Name: Brazilian Journal of Biology
Publication Date: 2025-01-01
Volume: 85
Issue: Unknown
Page Range: Unknown
Description:
Antimicrobial resistance (AMR) is a significant public health concern globally, and Pakistan is no exception. The misuse and overuse of antibiotics, inadequate regulation of their sale, and a lack of awareness contribute to the rising levels of AMR in the country. study presents a detailed analysis of blood and urine samples collected in Pakistan over various periods, focusing on pathogen prevalence, gender distribution, and age-wise patterns. From January 2013 to 2017, the North region exclusively contributed to the blood sample dataset, with Salmonella emerging as the primary pathogen, particularly affecting infants and neonates. Subsequently, from January 2017 to December 2020, a significant dataset emerged from the North and Punjab regions, with Salmonella and E.coli prevalent across all age groups, notably impacting adults and infants. In the period from January 2021 to the present, blood samples predominantly originated from the North and Punjab regions, with Salmonella and E.coli remaining significant pathogens, affecting adults and the elderly. Regarding urine samples, from January 2013 to December 2017, E.coli was the dominant pathogen, with females showing a higher susceptibility to urinary tract infections (UTIs), particularly among the elderly. Similarly, from January 2017 to December 2020, E.coli remained predominant, with UTIs more prevalent in females and the elderly. In the most recent period, the North region significantly contributed to UTI cases, with E.coli remaining predominant and females exhibiting a higher susceptibility, especially among the elderly. This comprehensive analysis provides crucial insights into the epidemiology of blood and urinary tract infections in Pakistan, informing public health strategies and interventions aimed at addressing these health challenges.
Open Access: Yes
Lymphopenia as a diagnostic biomarker in clinical COVID-19: insights from a comprehensive study on SARS-CoV-2 variants
Publication Name: Brazilian Journal of Biology
Publication Date: 2025-01-01
Volume: 85
Issue: Unknown
Page Range: Unknown
Description:
The enduring SARS-CoV-2 pandemic necessitates robust tools for severity assessment. This study, conducted at Islamabad Diagnostic Center across Pakistan from January 2021 to August 2022, aimed to investigate hematological abnormalities among suspected SARS-CoV-2 subjects. Initial enrollment included 130,347 cases, with 53,078 confirmed positive and 77,269 negative. An additional 11,786 samples expanded the dataset to 142,133. The Omicron and Centaurus variants, in confirmed positive patients, exhibited a slightly higher frequency of hematological abnormalities (30.42%) than negative participants (27.01%). Notably, lymphocyte count reduction (40.95%) suggested its potential as an alternative diagnostic parameter for clinical COVID-19. Decreased levels of NA (37.99%), HGB (26.17%), MCV (20.60%), PLT (6.15%), and ALB (2.28%) were observed. Abnormally elevated NEU, CR, MONO, RBCs, WBC, and EOS levels affected 26.00%, 24.28%, 30.79%, 22.02%, 6.28%, and 5.53% of subjects, respectively. Comparatively, positive patients exhibited higher abnormal blood parameters—LYMP count (57.40%), NEU count (46.08%), EOS count (62.48%), MONO count (31.61%), RBC count (30.32%), ALC count (43.60%), CR count (30.91%), NA count (40.53%), CRP count (68.46%), and DD (63.08%) than negative counterparts. The study underscores lymphocytopenia’s potential as a cost-effective, early diagnostic biomarker for clinical COVID-19, preceding real-time PCR diagnosis. This supports its consideration in resource-limited settings for strategic screening and policy-making in the ongoing SARS-CoV-2 battle.
Open Access: Yes
Estimating high mobility group box protein 1 (HMGB1) single nucleotide polymorphisms among hepatitis B virus infected patients of Pakistan origin
Publication Name: Brazilian Journal of Biology
Publication Date: 2025-01-01
Volume: 85
Issue: Unknown
Page Range: Unknown
Description:
HMGB1 is nuclear non-histone protein and unique member of cytokines. In viral hepatitis infection HMGB1 serum level increases and translocates towards cytoplasm and extracellular spaces where it activates single stimulating hepatic stellate cell proliferation which induces fibrogenic protein expression and causes hepatocellular carcinoma. In this study, total 150 subjects were recruited to assess the association between HMGB1 SNPs and HBV. Three types of genotypes were found visible in rs3742305 of HMGB1; wild type homozygous GG with 65%, homozygous minor type CC with 6% and heterozygous minor type GC with 26% frequency distribution. High prevalence of GG genotype in the selected population presenting that GG genotype may have higher risk for susceptibility to HBV infection. Our results showed significant correlation of HMGB1 polymorphism with HBV infection in the selected Pakistani population.
Open Access: Yes
Seroprevalence of hepatitis B and hepatitis C viral infections among refugees in Muzaffarabad, Pakistan
Publication Name: BMC Infectious Diseases
Publication Date: 2025-12-01
Volume: 25
Issue: 1
Page Range: Unknown
Description:
Background: Hepatitis B (HB) and Hepatitis C (HC) viral infections, with 328 million cases globally, represent a significant disease burden. Currently, Pakistan has 3.88 million HB and 9.31 million HC cases. High-risk populations like refugees are disproportionately affected by these infections. The objectives of this study were to determine the seroprevalence of hepatitis B surface antigen (HBsAg) and hepatitis C virus antibody (anti-HCV) among Kashmiri refugees in Muzaffarabad, Pakistan, and to identify the key demographic and educational risk factors associated with the seroprevalence in this population. Methods: A cross-sectional study was conducted across eight refugee camps in the Muzaffarabad division, Pakistan. A six-membered team visited each camp to collect blood samples through venipuncture. The seroprevalence of HBsAg and anti-HCV was determined using rapid immunochromatographic test (ICT) kits. Results: A total of 550 sera samples were collected from the refugee population in Muzaffarabad. The overall seroprevalence was 5.82% (32/550) for HBsAg and 4.73% (26/550) for anti-HCV. A higher seroprevalence of HBsAg and anti-HCV was recorded among females 6.12% (15/245), and 6.53% (16/245), respectively, compared to males 5.75% (17/305), and 3.28% (10/305), respectively. A marked increase in seroprevalence of HBsAg and anti-HCV was noted with an increase in age: 1–10 (2.44%) and (2.44%), 41–50 (8.20%) and (6.56%), and 51–60 (8.93%) and (8.93%), respectively. Chi-square test revealed a statistically significant association between age and seroprevalence of HBsAg χ² (degrees of freedom (df):6, N = 550) = 27.22, p = 0.000, and HC χ² (df:6, N = 550) = 15.23, p = 0.019.The level of education impacted the seroprevalence of HBsAg and anti-HCV, resulting in a higher seroprevalence of HBsAg (6.9%) and anti-HCV (5.4%) among uneducated individuals compared to educated individuals (4.71%) and (3.99%), respectively. Conclusion: The seroprevalence of HBsAg and anti-HCV is high among the refugee population of Muzaffarabad, Pakistan. There is a need for the implementation of a robust vaccination program for HB as well as the establishing a hepatitis micro-elimination program among the Kashmiri refugee population of Muzaffarabad, Pakistan.
Open Access: Yes
An exploratory binding study of molnupiravir efficacy against emerging Omicron SARS-CoV-2 variants
Publication Name: Scientific Reports
Publication Date: 2025-12-01
Volume: 15
Issue: 1
Page Range: Unknown
Description:
SARS-CoV-2 (severe acute respiratory syndrome causing coronavirus 2) caused an epidemic that swept the globe and resulted in large number of casualties. It is still sporadically causing cases and has a long-term impact on the health of once infected individuals. Molnupiravir binds RNA dependent RNA polymerase (RdRp) of SARS-CoV-2 as well as spike protein. In this study, we assessed the mutated spike protein of BA.5 variant and BQ.1.1 subvariant of COVID-19 and tested their binding with it. Multiple sequence and structural alignment of homologous structures revealed highly conserved amino acid residues at the active site of the domain. The molecular docking of Molnupiravir with the active site of the domain, comprised conserved motifs (motif A-G), and exhibited considerable binding affinity against variant and subvariant protein targets. Molnupiravir exhibited stability in its interactions with the Omicron and BQ.1.1 spike proteins, preserving constant engagement within the active site. The protein and Ligand reached An equilibrium with An RMSD of 10.46 Å after 100 nanoseconds, whereas the Ligand measured 8.0 Å. Fluctuations were noted between 40 And 75 nanoseconds, stabilizing from 80 to 100 ns. In simulations including the BQ.1.1 subvariant, the RMSD values demonstrated considerable stability, exhibiting Little variations. The ligand demonstrated flexibility, altering its binding orientation over time, resulting in An average RMSD of 18.72 Å. Herein, investigation of molecular dynamics trajectories elucidated the conformational stability of Molnupiravir, emphasizing its interactions with active residues and the hydrogen bond acceptor and donor environments. The results highlighted the crucial function of protein loops in offering flexibility and enabling ligand binding within the active site. It is concluded that Molnupiravir has the potential to function as an inhibitor of both omicron and its subvariant BQ.1.1.
Open Access: Yes
Genetics of diabetes and its complications: a comprehensive review
Publication Name: Diabetology and Metabolic Syndrome
Publication Date: 2025-01-01
Volume: 17
Issue: 1
Page Range: Unknown
Description:
Background Diabetes mellitus (DM) affects hundreds of millions of people worldwide. Genetic research plays a cru-cial role in managing diabetes by providing valuable insights into genetic predispositions, facilitating early diagno-sis, and enabling personalized treatment strategies. Identification of important genetic markers has paved the way for the creation of targeted therapies, enhancing treatment outcomes and promoting preventive care for both type 1 diabetes mellitus ( T1DM) and type 2 diabetes mellitus ( T2DM). The aim of this study is to explore the role of different genes in the development of DM and its related complications. Methodology A comprehensive literature search was conducted from October 27 to November 14, 2024, to enlist articles related to genes involved in development of DM and its complications in search engines including PubMed, Medline, Google Scholar, and Scopus. We included original articles, case–control studies, cohort studies, review arti-cles, systematic review, and meta-analysis published between January 1, 2014, and November 14, 2024 in our study. Results In T1DM; research has historically concentrated on the role of HLA class II genes. However, recent studies have brought attention to the role of HLA class I genes in the disease’s development, suggesting a broader role of genetics than previously understood. CTLA4, IL2RA, and PTPN22, genes were also significantly linked to T1DM. In T2DM; TCF7L2 was found to be the most potent gene for its development among others genes such as LCAT, APOE, FTO. For gesta-tional diabetes mellitus (GDM), MTNR1B, CDKAL1, and IRS1 genes played an important role. Conclusion Genetics played an important role in the understanding of DM. Researchers have identified new genetic loci that can serve as diagnostic markers for DM and its associated compilations such as diabetic kidney disease (DKD), diabetic neuropathy (DN), diabetic retinopathy (DR) and cardiovascular diseases (CVDs). TCF7L2 and HLA class II are the strongest risk factors for T2DM and T1DM, respectively. Understanding the genetics of DM and its complications is essential for improving early detection, enhancing treatment outcomes, and developing targeted therapies for DM patients.
Open Access: Yes
A comprehensive narrative review on precision medicine approach to hypertension: exploring the role of genetics, epigenetics, microbiome, and artificial intelligence
Publication Name: Journal of Health Population and Nutrition
Publication Date: 2025-12-01
Volume: 44
Issue: 1
Page Range: Unknown
Description:
Background: Hypertension (HTN) impacts approximately 1.28 billion individuals globally and poses a great burden of disease. The objectives of this study are to explore the role of genetics, epigenetics, microbiome, and artificial intelligence (AI) in the management of HTN. A thorough literature search was conducted across various databases including PubMed, Google Scholar, Web of Science (WoS), and Medline to retrieve articles related to the role of genetics, epigenetics, microbiome, and AI in the precision medicine of HTN. Genes—including ACE, NOS3, ADD1, CYP11B2, NPPA, and NPPB—have a profound impact on blood pressure (BP) regulation in our body and polymorphism in these key genes can lead to HTN. Up or down-regulation of genes by epigenetic factors such as miRNA-155, miRNA-210, and miRNA-122 can significantly contribute to the development of HTN. These genetic and epigenetic factors can also be used as specific targets for gene editing and gene therapy for long-term management of HTN. However, the implementation of these techniques has not been possible in clinical settings due to lack of human studies and safety concerns related to unpredictable DNA alterations, nucleotide deletions, and loss of allele-specific chromosomes. Modulation of gut microbiome through oral supplements, fecal microbiota transplant (FMT), and dietary interventions has emerged as one the most effective and safe techniques for managing HTN in human models. AI-based cutting-edge models have helped curate personalized diet plans based on an individual’s unique microbiome, genomic information, and physiological conditions leading to a reduction in BMI, fat, BP, and heart rate while improving overall cardiac health and gut microbial diversity. Despite the significant advantages offered by AI-based medicine, ethical concerns—related to data privacy, bias, and discrimination—and ineffective models have led to limited integration of AI in precision medicine of HTN. The integration of genetics, epigenetics, microbiome, and AI-based models can play a key role in improving the current landscape of precision medicine of HTN. These cutting-edge techniques can lead to a shift from the current one-size-fits all approach to more personalized treatment plan however further research in human models is needed to determine the safety and true efficacy of these techniques. Additionally, new AI-models need to be developed that address ethical concerns and are effective in real-world clinical settings.
Open Access: Yes
Bioinformatics analysis of Rickettsia typhi autoimmune associations and screening of Streptomyces-derived inhibitors
Publication Name: Biodata Mining
Publication Date: 2025-12-01
Volume: 18
Issue: 1
Page Range: Unknown
Description:
Background: Rickettsia typhi is the causative agent of epidemic murine typhus and Rocky Mountain spotted fever. The infection can affect multiple vital organs, including the heart, lungs, kidneys, and brain. Doxycycline is the recommended treatment but inflammation, mal-response, and drug resistance may arise. No natural product inhibitors have been reported against this bacterium. Aim: The objective of this study was to establish a potential connection between autoimmune disorders triggered by R. typhi, identify therapeutic targets within its core proteome, and explore novel natural product inhibitors from Streptomyces spp. that could potentially inhibit it. Methodology: Complete proteomes of four publicly available R. typhi strains were used for pan-proteomic analysis. The fni gene product (Isopentenyl pyrophosphate isomerase) was selected as the potential drug target. Molecular docking of 607 Streptomyces-derived metabolites was performed, with top hits validated using DiffDock and Vinardo scoring. Additionally, the Absorption, Distribution, Metabolism, Excretion, and Toxicity properties of the leading compounds were assessed via pkCSM, and formulation characteristics optimized using FormulationAI. Results: Out of the 803 core proteins, associations between 14 proteins were mined for autoimmune diseases (including psoriasis, rheumatoid arthritis, optic atrophy, uveitis, even-plus syndrome, Sjogren syndrome, inflammatory bowel disease, allergic rhinitis, systemic lupus erythematosus, sclerosis, Stevens-Johnson syndrome, toxic epidermal necrolysis, colitis etc.). 17 core proteins were predicted as druggable. ZINC01482946 demonstrated the strongest inhibitory potential, as confirmed by DiffDock scoring, convolutional neural network-based ranking, and Vinardo scoring. It demonstrated a stable configuration and exhibited a favorable pharmacokinetic profile, with bioavailability enhanced through cyclodextrin complexation. Conclusion: To the best of our knowledge, this is the first report identifying human autoimmune associations with R. typhi and natural product inhibitors targeting the pathogen. ZINC01482946 shows potential as an effective inhibitor of R. typhi, while SBE-β-CD appears to be a promising cyclodextrin for improving its solubility and bioavailability. Clinical trial number: Not applicable.
Open Access: Yes
Bridging the gap between point-of-care and laboratory standards: comparative evaluation of MedSenso and DSA glucometers against Cobas analyzers for accurate diabetes monitoring
Publication Name: Brazilian Journal of Biology
Publication Date: 2025-01-01
Volume: 85
Issue: Unknown
Page Range: Unknown
Description:
Diabetes mellitus remains a major global health burden, with effective management relying heavily on accurate blood glucose monitoring. Personal glucometers are widely used for daily self-checks, yet their performance must be rigorously validated against laboratory standards to ensure reliability. This study undertook a diagnostic evaluation of three glucometers, DSA, MedSenso, and the laboratory-based Cobas systems (C503 and Pro analyzers), to assess their precision and clinical applicability. In a cross-sectional design, 150 clinical samples from diabetic patients were analyzed using the DSA glucometer and Cobas C503, while an additional 200 diabetic blood samples were tested to compare MedSenso with the Cobas Pro analyzer. Ethical approval was obtained, and diagnostic parameters including sensitivity, specificity, correlation, and difference percentages were evaluated against the respective Cobas gold-standard systems. Results revealed nuanced but clinically meaningful findings. For the DSA glucometer, correlation with Cobas C503 ranged from 87.9% to 100%, with differences varying between 0.0% and 32.3%. Although entries with perfect correlation (100%) and no difference (0.0%) indicated excellent agreement, instances of high correlation coupled with significant differences highlighted systematic biases, particularly consistent over- or underestimation by the DSA device. Such discrepancies underscore the need for device-specific awareness to avoid misinformed clinical decisions. In contrast, the MedSenso glucometer demonstrated excellent agreement with Cobas Pro, showing a correlation coefficient of 0.984 and near-identical glucose results across tested samples. Its ease of use and rapid reporting make MedSenso especially promising for clinical settings where fast decision-making is essential. Collectively, the study underscores the complexity of glucose measurement in diabetes care. While the DSA glucometer requires cautious interpretation due to systematic biases, MedSenso emerges as a trustworthy and practical alternative for both clinical and routine use. These findings highlight the importance of balancing correlation strength and difference analysis in device selection, reinforcing the need for continuous validation against laboratory standards to ensure accurate and dependable diabetes management.
Open Access: Yes
Exploring the hub gene CERS6 as a therapeutic target in type 1 diabetes through a bioinformatics and network analyst approach
Publication Name: Scientific Reports
Publication Date: 2026-12-01
Volume: 16
Issue: 1
Page Range: Unknown
Description:
Insulin-producing β-cells are destroyed in type 1 diabetes mellitus (T1DM), a chronic autoimmune disease that results in complete insulin insufficiency and metabolic dysfunction. According to a survival study that used p values, some hub genes are important for predicting and diagnosing illness. Scientists have inferred medicines to identify possible therapies that interact with the identified hub genes. The GSE10586 gene expression dataset from the Gene Expression Omnibus (GEO) was used for this investigation, which included 27 samples from 15 healthy controls and 12 diabetic patients. Normalization methods such as variance stabilization normalization (VSN) were used as part of the data pretreatment. A protein‒protein interaction (PPI) network was constructed, principal component analysis (PCA) was performed, heatmaps were created, and the Limma algorithm was used to analyze differential gene expression. Using DAVID v6.8 and KEGG pathway annotations, the functional enrichment of differentially expressed genes (DEGs) was evaluated. Furthermore, a computational study revealed CERS6 to be one of the potential hub genes. Four drugs, methotrexate, eliglustat, myriocin and statin, were the focus of further studies on the basis of predictions made via ChemSpider and PubChem database analysis. To determine the optimal binding positions of these drugs with CERS6, we used molecular docking techniques. The binding affinity of methotrexate was 8.48 kcal/mol, that of myriocin was 7.85 kcal/mol, that of eliglustat was − 6.62 kcal/mol, and that of serine was − 4.90 kcal/mol against the binding pocket’s active residues. To determine how consistently each drug interacted with the CERS6 protein over time, molecular dynamics (MD) simulations were run. Throughout the simulation intervals, both medications were confirmed to be stable, with minor alterations in the CERS6 protein loop region. Therefore, the investigation of structure-based drug design has potential for identifying specific therapeutic targets. Ten hub genes were identified via network analysis of differentially expressed genes. These hub genes could serve as novel targets for T1DM detection, prognosis, and targeting. CERS6 exhibited the highest degree of interaction. Methotrexate, eliglustat, myriocin and statins were identified as potential drugs for CERS6. Overall, these findings provide valuable insights that could pave the way for new experimental strategies in T1DM therapy.
Open Access: Yes
Global burden of amphetamine, cannabis, cocaine and opioid use in 204 countries, 1990–2023: a Global Burden of Disease Study
Muhammad Suleman
Masood Ali Shaikh
Jiseung Kang
Sa’ed H. Zyoud
Chuanhua Yu
Naohiro Yonemoto
Manish Vinayak
Georgios Ioannis Verras
Siavash Vaziri
Hyeon Jin Kim
Min Seo Kim
Magdalena Zielińska
Bin Zhu
Paul Yip
Dehui Yin
Renjulal Yesodharan
Tommi Juhani Vasankari
Joe Varghese
Jef Van den Eynde
Munkhtuya Tumurkhuu
Abdul Rohim Tualeka
Evangelia Eirini Tsermpini
Aristidis Tsatsakis
Alexander C. Tsai
Samuel Joseph Tromans
Atta Ullah
Masayuki Teramoto
Mohamad Hani Temsah
Reem Temsah
Yonas Getaye Tefera
Minale Tareke
Vinay Suresh
Vetriselvan Subramaniyan
Dan J. Stein
Chandrashekhar T. Sreeramareddy
Ireneous N. Soyiri
Joan B. Soriano
Soroush Soraneh
Roman Shrestha
Sunil Shrestha
Pavanchand H. Shetty
Premalatha K. ShettyS
Seyed Afshin Shorofi
Aminu Shittu
Ujjawal Sharma
Manoj Sharma
Javad Sharifi Rad
Amin Sharifan
Alfiya Shamsutdinova
Sunder Sham
Anthony Zhong
Jingya Zhang
Haijun Zhang
Mohammed G.M. Zeariya
Aurora Zanghì
Fathiah Zakham
Hadiza Yusuf
Zwanden Sule Yahaya
Marcos Roberto Tovani-Palone
Marco Torrado
Jovana Todorovic
Tenaw Yimer Tiruye
Kavumpurathu Raman Thankappan
Ker Kan Tan
Baljinder Singh
Jasvinder A. Singh
Luís Manuel Lopes Rodrigues Silva
João Pedro Silva
Inga Dora Sigfusdottir
Emmanuel Edwar Siddig
Mahabalesh Shetty
Ali Sheidaei
Vishal Sharma
Angga Wilandika
Asokan Govindaraj Vaithinathan
Shu Wang
Nuwan Darshana Wickramasinghe
Yuan Pang Wang
Mandaras Tariku Walde
Isidora S. Vujcic
Saeed Ullah
Aniefiok John Udoakang
Thang Huu Tran
Nguyen Tran Minh Duc
Mircea Tampa
Seyyed Mohammad Tabatabaei
Rafael Tabarés-Seisdedos
Payam Tabaee Damavandi
Lukasz Szarpak
Chandan Kumar Swain
Matiwos Soboka
Mehran Shams-Beyranvand
Alireza Shakeri
Masood Ali Shaikh
Y. Waheed
Farrukh Sobia
Anna Aleksandrovna Skryabina
Valentin Yurievich Skryabin
Surjit Singh
Harmanjit Singh
Paramdeep Singh
Sa’ed H. Zyoud
Asokan Govindaraj Vaithinathan
Shu Wang
Pavanchand H. Shetty
Marco Torrado
Premalatha K. ShettyS
Publication Name: Nature Medicine
Publication Date: 2026-02-01
Volume: 32
Issue: 2
Page Range: 527-544
Description:
Drug use disorders (DUDs) are emerging global public health challenges. Here we investigated the global and regional estimates of the prevalence and burden of DUDs, including amphetamine, cannabis, cocaine and opioid use disorders, from 1990 to 2023 for 204 countries and territories by using the Global Burden of Disease Study 2023. Overall, trends in global age-standardized disability-adjusted life-years of DUDs increased from 169.3 (95% uncertainty interval (95% UI), 134.4–203.9) per 100,000 people in 1990 to 212.0 (95% UI, 179.2–245.6) in 2023. In 2023, both prevalence and burden of DUDs were higher in high-income countries, particularly in the USA. The most prevalent DUDs in 2023 were cannabis use disorder (age-standardized prevalence, 270.8 (95% UI, 201.7–350.0) per 100,000 people) and opioid use disorder (205.9 (95% UI, 178.7–235.0)). Particularly, opioid use disorder showed a nearly twofold increase in prevalence and burden between 1990 and 2023. In 2023, compared with countries where cannabis use was illegal, countries permitting both recreational and medical cannabis use had higher prevalence rates for all types of DUDs. Proactive and effective policies are essential to mitigate the increasing global burden of DUDs.
Open Access: Yes
Analyzing the ORFV virus proteome through rational development of a multiepitope subunit vaccine using the molecular docking and reverse vaccinology approach
Publication Name: Journal of Molecular Liquids
Publication Date: 2026-04-01
Volume: 447
Issue: Unknown
Page Range: Unknown
Description:
ORFV, also known as Ecthyma contagiosum, in humans is the Orf virus (ORFV), which mostly infects various wild and domesticated animals. A highly contagious zoonotic viral infection is a major concern to everyone who works with sheep and goats. According to taxonomy, ORFV belongs to the genus Parapoxvirus. People encounter animals, their exposed skin areas usually develop sores. Even though the quantity of infected individuals and appearances are thought to be less dangerous, the pathogenic virus's high fatality rate is still a serious concern. Vaccine construct There is currently no approved vaccine to lessen the epidemiological and clinical burden of this highly contagious illness. Thus, the target proteins of ORFV are used in our current investigation to design and formulate a multi-epitope vaccination using immunoinformatic approaches. Potential T-cell and B-cell epitopes from the two pathogenic proteins of ORFV were tested using selection criteria. The chosen epitopes were then put together using the appropriate adjuvants and linkers. MHC cluster analysis and population coverage of the chosen epitopes were both satisfactory. To maintain the tertiary or quaternary relationships, we used disulfide bonding engineering. Additionally, normal-mode analysis was used to investigate the vaccine protein stability and kinematics. The immunological simulation research of vaccine complexes also yielded substantial findings. Furthermore, the molecular docking demonstrated a greater affinity of −265.85 kcal/mol for toll-like receptor-4 (TLR4). Molecular dynamics simulations resulted in the stability of the complex system with (mean RMSD: 7.7 Å; Rg: 18.6 Å), exhibiting localized flexibility at certain residues. Calculations of binding free energy (ΔG = −456.67 kcal/mol, GBSA; −469.56 kcal/mol, PBSA) indicated highly favorable and spontaneous interactions facilitated by electrostatic and van der Waals forces. Herein, our research findings revealed that the vaccine designs may modulate encouraging immune responses against the pathophysiology of ORFV. Therefore, it can generate a baseline pipeline for the experimentalist for in vivo and in vitro investigations.
Open Access: Yes
Discovery of potential antiviral compounds and accelerating the therapeutic discovery against monkeypox virus
Publication Name: Scientific Reports
Publication Date: 2026-12-01
Volume: 16
Issue: 1
Page Range: Unknown
Description:
Monkeypox virus is a zoonotic virus of the genus Orthopox viruses. It can be transmitted through direct or indirect contact with animals or infected ones. Owing similarity of pathogenesis with smallpox, the same drugs can be used for both viruses, but they are not specific and only help to relieve the symptoms only. Therefore, the absence of antiviral treatment or licensed vaccine highlights an urgent need, especially due to its rapid prevalence. The study screened the library of compounds to retrieve drug-like molecules that can act against monkeypox virus. The highly virulent target gene B8R having uniport ID Q3I8J0 was chosen. Targeting B8R is substantial for global health and can align with SDG 3 and awareness of disease management. The B8R was modelled via Artificial intelligence (AI) AlphaFold method and then exposed to a library of compounds. Complementary interactions in the active site were shown by molecular docking. The Complex-1 had the greatest binding affinity (–8.4 kcal/mol), followed by Complex-2 (–8.1 kcal/mol) and Complex-3 (–7.7 kcal/mol). After 125 ns, Complex-1 reached equilibrium at 7.5 Å RMSD, according to MD simulations, exhibiting stable ligand retention and reliable interactions with crucial residues Gly135 and Lys136. Complex-3 shown intermediate protein stability (6 Å RMSD) but notable ligand fluctuation (48 Å RMSF), while Complex-2 displayed increased protein RMSD (8 Å RMSD) and delayed ligand stabilisation (16 Å RMSF). These results were corroborated by PCA analysis, which showed that Complex-1 exhibits coherent structural development whereas Complex-2 and Complex-3 show scattered and compact trajectories, respectively. Complex-1 promise for Mpox viral inhibition was highlighted by the fact that it was the most stable and dynamically favourable contender overall. The N-terminal follows the folding trend. The insilico analysis not only proposed a potent compound but also provides deep insight into the behavior of protein. The proposed potent compound against this zoonotic virus can be helpful to combat the monkeypox virus by subjecting it further towards experimental investigation.
Open Access: Yes
Global, regional and national burden of ischemic heart disease attributable to suboptimal diet, 1990–2023: a Global Burden of Disease study
Marcin W. Wojewodzic
Dinesh Upadhya
Ahmed Bilal Waqar
Kazumasa Yamagishi
Zhiyong Zou
Y. Waheed
Suowen Xu
Abdul Rohim Tualeka
Dakshitha Praneeth Wickramasinghe
Mircea Tampa
Nuwan Darshana Wickramasinghe
Rasiah Thayakaran
Felicia Wu
Rajshree Thapa
Pugazhenthan Thangaraju
Dehui Yin
Isidora S. Vujcic
Galal Yahya
Mohamad Hani Temsah
Yunquan Zhang
Shoban Babu Varthya
Muhammad Umair
Marcos Roberto Tovani-Palone
Domenico Trico
Casper J. P Zhang
Madhur Verma
Aurora Zanghì
Xiao Dong Zhou
Dong Keon Yon
Bin Zhu
Nguyen Tran Minh Duc
Habib Yaribeygi
Mohammed Zawiah
Jibrin Sammani Usman
Tommi Juhani Vasankari
Loc Tri Vu
Peter Willeit
Dominique Vervoort
Pengpeng Ye
Kavumpurathu Raman Thankappan
Dipan Uppal
Min Seo Kim
Ramna Thakur
Anggi Lukman Wicaksana
Naohiro Yonemoto
Stefanos Tyrovolas
Chuanhua Yu
Yuichi Yasufuku
Zenghong Wu
Andrea Werdecker
Khaled Trabelsi
Mary Njeri Wanjau
Jacques Lukenze Tamuzi
Shuduo Zhou
Nguyen Tran Minh Duc
Aniefiok John Udoakang
Haosu Tang
Sojit Tomo
Lakshmi Thangavelu
Ghazal Zoghi
Masayuki Teramoto
Toyiba Hiyaru Wassie
Georgios Ioannis Verras
Joe Varghese
Subah Abderehim Yesuf
Nathan Y. Tat
Anthony Zhong
Zhiqiang Zhang
Abzal Zhumagaliuly
Thang Huu Tran
Manish Vinayak
Thien Tan Tri Tai Truyen
Asokan Govindaraj Vaithinathan
Sa’ed H. Zyoud
Magdalena Zielińska
Asokan Govindaraj Vaithinathan
Krishna Tiwari
Jansje Henny Vera Ticoalu
Nghia Minh Tran
Munkhtuya Tumurkhuu
Quynh Thuy Huong Tran
Jef Van den Eynde
Yanzhong Wang
Xiaoyue Xu
Mohammed Y. Youssef
Wanqing Xie
Xingxin Wang
Hanqing Zhao
Yuichiro Yano
Yihun Miskir Wubie
Claire Chenwen Zhong
Salih M.Mustafa Salih Zebari
Sa’ed H. Zyoud
Yuichi Yasufuku
Lakshmi Thangavelu
Tewodros Eshete Wonde
Rekha Thapar
Xing Wang
Casper J. P Zhang
Liqun Zhang
Mohammed G. M Zeariya
Era Upadhyay
Ali H. Mokdad
Marcello Tonelli
Iman M. Talaat
Mathilde Touvier
Publication Name: Nature Medicine
Publication Date: 2026-04-01
Volume: 32
Issue: 4
Page Range: 1454-1478
Description:
Ischemic heart disease (IHD) remains a leading cause of death worldwide, with dietary risks being its most significant modifiable factor. Here, using the Global Burden of Diseases, Injuries and Risk Factors Study 2023, we estimated the mortality and disability-adjusted life years from diet-related IHD across 204 countries. In 2023, a suboptimal diet was responsible for 4.06 million (95% uncertainty interval (UI) 0.74–6.22) IHD deaths and 96.84 million (18.82–142.52) IHD disability-adjusted life years. The global age-standardized death rate of IHD attributable to suboptimal diet decreased by 43.92% (95% UI 34.44–53.23) per 100,000 population from 1990 to 2023. Among dietary factors, low intake of nuts and seeds (9.87, 95% UI 2.84–17.12 deaths per 100,000 population), low whole grains (9.22, 4.73–13.67), low fruits (7.25, 1.54–13.34) and high sodium (7.15, 0.92–17.97) were primary contributors to IHD deaths. The burden was particularly pronounced in low- and middle-sociodemographic index countries. By disentangling dietary risk factors, we identified the portion of IHD burden directly modifiable through food interventions.
Open Access: Yes
