Plant secondary metabolites as potential myostatin inhibitors: Computational insights for skeletal muscle atrophy Norah Alhasson, Khurshid Ahmad Journal of King Saud University Science, 2026 Myostatin (MSTN), a TGF-β superfamily member, inhibits skeletal muscle (SM) growth and differentiation. Dysregulated MSTN signaling is strongly associated with muscle-wasting conditions such as sarcopenia, cachexia, and muscular dystrophies. Inhibiting MSTN, therefore, represents a promising therapeutic strategy to restore muscle mass and function. In the present study, a library of 2,853 plant secondary metabolites (PSMs) from the PSC-db database was systematically screened using a structure-based virtual screening approach to identify potential MSTN inhibitors. Several PSMs displayed stronger predicted binding than the positive control, curcumin (−6.8 kcal·mol⁻ 1 ), with PSCdb02834 (−7.5 kcal·mol⁻ 1 ), PSCdb02056 (−7.3 kcal·mol⁻ 1 ), and PSCdb02107 (−7.3 kcal·mol⁻ 1 ) emerging as the most promising candidates. To evaluate interaction stability, we performed 200-ns all-atom molecular dynamics simulations (MDS) for each MSTN-ligand complex. The complexes retained bound conformations with low-amplitude backbone (Cα) root mean square deviation (RMSD) and persistent ligand–protein hydrogen bonds, indicating equilibrated binding. Post-MD analyses (solvent-accessible surface area (SASA), water–ligand radial distribution functions (RDF), and water-bridge occupancy) supported a solvent-assisted, stable recognition at the pocket. Consistently, MM/PBSA estimates ranked the leads more favorably than the control, with PSCdb02834 showing the most negative ΔG (relative ranking), reinforcing its prioritization for experimental validation. In silico ADMET (absorption, distribution, metabolism, excretion, toxicity) predictions indicated that all three compounds possessed favorable pharmacokinetic properties, low predicted toxicity, and drug-likeness. These findings highlight the potential of PSMs as MSTN inhibitors and provide a robust computational framework for guiding future experimental validation.
Exploring Genetic and Epigenetic Interplay: Novel Therapeutic Targets for Disability Management Qazi Mohammad Sajid Jamal, Ali H Alharbi, Varish Ahmad, Khurshid Ahmad Current Neuropharmacology, 2026 Disabilities result from a complex interaction of genetic, epigenetic, and environmental factors, each contributing in unique and often overlapping ways to health outcomes. Despite significant advances in genetic research that have clarified the roles of both clearly pathogenic and clinically uncertain variants in disease causes, consistent application of these findings in clinical practice remains a significant challenge. Modifiable factors such as diet, lifestyle, and exposure to toxic environmental agents can either exacerbate underlying genetic vulnerabilities or help mitigate overall risk. This highlights the importance of adopting a truly integrative and holistic approach to understanding and addressing disability and related disorders. This review examines how genetic variants interact with epigenetic mechanisms, including DNA methylation, histone modifications, and various non-coding RNAs, to influence the onset, severity, and progression of disabilities. It also explores emerging and innovative therapeutic strategies targeting epigenetic regulators, evaluating their potential not only to alter the biological course of disease but also to improve long-term functional outcomes. Our comprehensive perspective emphasizes the dynamic and reciprocal interactions among genes, epigenetic modifications, and environmental influences, offering a unified framework for researchers and clinicians. We propose that utilizing this integrated knowledge is essential for formulating precise interventions that target underlying pathology and improve the quality of life for individuals with disabilities.
BF3.OEt2-Catalyzed Regioselective One-Pot Multicomponent Synthesis of Arylated 1H-Indenes With EGFR Inhibitory Potential: A Combined Synthetic and Biocomputational Study Sabera Sultana, Khurshid Ahmad, Yong Rok Lee, Anil K. Saikia Asian Journal of Organic Chemistry, 2026 We developed a regioselective one‐pot strategy for synthesizing highly substituted arylated 1 H ‐indenes bearing heterocycles using BF 3 ·OEt 2 ‐catalyzed multicomponent reactions. The proposed reaction mechanism includes BF 3 complex formation, tautomerization, nucleophilic aryl addition to arylalkyne, cyclization via a 4π‐Nazarov‐type intermediate, and deprotonation. The anticancer potential of the resulting compounds was evaluated using molecular docking studies that targeted the epidermal growth factor receptor (EGFR). All synthesized indene derivatives had high binding affinities, surpassing those of the reference drug erlotinib, indicating their potential as EGFR inhibitors. These findings suggest that, with further biological validation, the newly synthesized arylated indenes could serve as effective leads for the development of anticancer drugs.
Emerging therapeutic strategies in muscular dystrophy: an updated review on pathogenesis and treatment advances S Parwez, K Ahmad, EJ Lee, I Choi Molecular Biology Reports 53 (1), 278 , 2026 2026 Citations: 1
Global burden of lower respiratory infections and aetiologies, 1990–2023: a systematic analysis for the Global Burden of Disease Study 2023 SB Sirota, RG Bender, RMV Dominguez, A Movo, LR Swetschinski, ... The Lancet infectious diseases 26 (4), 343-361 , 2026 2026 Citations: 26
Global, regional, and national burden of meningitis, its risk factors, and aetiologies, 1990–2023: a systematic analysis for the Global Burden of Disease Study 2023 AR Collaborators 2026
Plant secondary metabolites as potential myostatin inhibitors: Computational insights for skeletal muscle atrophy N Alhasson, K Ahmad Journal of King Saud University–Science 38 , 2026 2026
Global, regional, and national burden of breast cancer among females, 1990–2023, with forecasts to 2050: a systematic analysis for the Global Burden of Disease Study 2023 K Bhangdia, ML May, JM Kocarnik, N Pritchett, A Crist, L Penberthy, ... The Lancet Oncology 27 (3), 302-326 , 2026 2026 Citations: 11
Integrated virtual screening, ADMET profiling, and molecular dynamics simulations of novel natural HDAC6 inhibitors with the potential to ameliorate skeletal muscle degeneration K Ahmad, SS Ahmad, I Choi Scientific Reports , 2026 2026
BF 3 .OEt 2 ‐Catalyzed Regioselective One‐Pot Multicomponent Synthesis of Arylated 1 H ‐Indenes With EGFR Inhibitory Potential: A Combined Synthetic and … S Sultana, K Ahmad, YR Lee, AK Saikia Asian Journal of Organic Chemistry 15 (1), e70264 , 2026 2026
Isobavachalcone reduces blood glucose and promotes muscle development via dipeptidyl peptidase-4 inhibition EJ Lee, S Shaikh, K Ahmad, SH Lee, JM Choi, YH Lee, I Choi International Journal of Biological Macromolecules, 149858 , 2025 2025 Citations: 1
Global, regional, and national burden of cardiovascular diseases and risk factors in 204 countries and territories, 1990-2023 Global Burden of Cardiovascular Diseases and Risks 2023 Collaborators Journal of the American College of Cardiology 86 (22), 2167-2243 , 2025 2025 Citations: 272
Catharanthus roseus Phytochemicals as Multi-Target Modulators of Disability-Linked Neurodegeneration: Bio-Computational Insights QMS Jamal, AH Alharbi, V Ahmad, K Ahmad Pharmaceuticals 18 (11), 1734 , 2025 2025
Structure‐Based Computational Discovery of Natural Inhibitors from Piper longum Against Monkeypox Virus E12 Protein K Ahmad, AH Alharbi, MA Ansari, QMS Jamal ChemistrySelect 10 (43), e02694 , 2025 2025
Global burden of 292 causes of death in 204 countries and territories and 660 subnational locations, 1990–2023: a systematic analysis for the Global Burden of Disease Study 2023 M Naghavi, HH Kyu, MA Aalipour, H Aalruz, HS Ababneh, BJ Abafita, ... The Lancet 406 (10513), 1811-1872 , 2025 2025 Citations: 314
Burden of 375 diseases and injuries, risk-attributable burden of 88 risk factors, and healthy life expectancy in 204 countries and territories, including 660 subnational … SI Hay, KL Ong, DF Santomauro, MA Aalipour, H Aalruz, HS Ababneh, ... The Lancet 406 (10513), 1873-1922 , 2025 2025 Citations: 283
Global age-sex-specific all-cause mortality and life expectancy estimates for 204 countries and territories and 660 subnational locations, 1950–2023: a demographic analysis for … AE Schumacher, P Zheng, RM Barber, MA Aalipour, H Aalruz, ... The Lancet 406 (10513), 1731-1810 , 2025 2025 Citations: 112
The global, regional, and national burden of cancer, 1990–2023, with forecasts to 2050: a systematic analysis for the Global Burden of Disease Study 2023 LM Force, JM Kocarnik, ML May, K Bhangdia, A Crist, L Penberthy, ... The Lancet 406 (10512), 1565-1586 , 2025 2025 Citations: 268
Hydrogel-Integrated Biomimetic Hydroxyapatite Scaffolds with Tunable Porosity for Enhanced Curcumin Delivery KN Fatema, L Li, K Ahmad, J Kim, DW Lee Journal of Drug Delivery Science and Technology, 107572 , 2025 2025 Citations: 2
Nafion-stabilized silver nanoparticles modified glassy carbon electrode for ultrasensitive detection of alpha-1-acid glycoprotein G Rabbani, A Mohammad, ME Khan, W Zakri, MV Khan, K Ahamd, W Ali, ... Bioelectrochemistry, 109112 , 2025 2025 Citations: 4
Skeletal Muscle Aging: Enhancing Skeletal Muscle Integrity and Function as a Potential Pharmacological Approach S Shaikh, K Ahmad, JH Lim, SS Ahmad, EJ Lee, I Choi Pharmaceuticals 18 (9), 1407 , 2025 2025 Citations: 4
Network-based clustering and statistical evaluation to elucidate structure-activity relationships of EZH2 inhibitors Danishuddin, MA Haque, G Madhukar, S Khan, QMS Jamal, S Srivastava, ... SAR and QSAR in Environmental Research 36 (9), 827-851 , 2025 2025
Explainable artificial intelligence: a perspective on drug discovery YA Qadri, S Shaikh, K Ahmad, I Choi, SW Kim, AV Vasilakos Pharmaceutics 17 (9), 1119 , 2025 2025 Citations: 38
MOST CITED SCHOLAR PUBLICATIONS
Mechanistic insights into the antimicrobial actions of metallic nanoparticles and their implications for multidrug resistance S Shaikh, N Nazam, SMD Rizvi, K Ahmad, MH Baig, EJ Lee, I Choi International journal of molecular sciences 20 (10), 2468 , 2019 2019 Citations: 597
Computer aided drug design: success and limitations M Hassan Baig, K Ahmad, S Roy, J Mohammad Ashraf, M Adil, ... Current pharmaceutical design 22 (5), 572-581 , 2016 2016 Citations: 522
Global burden of 292 causes of death in 204 countries and territories and 660 subnational locations, 1990–2023: a systematic analysis for the Global Burden of Disease Study 2023 M Naghavi, HH Kyu, MA Aalipour, H Aalruz, HS Ababneh, BJ Abafita, ... The Lancet 406 (10513), 1811-1872 , 2025 2025 Citations: 314
Binding of tolperisone hydrochloride with human serum albumin: effects on the conformation, thermodynamics, and activity of HSA G Rabbani, EJ Lee, K Ahmad, MH Baig, I Choi Molecular pharmaceutics 15 (4), 1445-1456 , 2018 2018 Citations: 284
Burden of 375 diseases and injuries, risk-attributable burden of 88 risk factors, and healthy life expectancy in 204 countries and territories, including 660 subnational … SI Hay, KL Ong, DF Santomauro, MA Aalipour, H Aalruz, HS Ababneh, ... The Lancet 406 (10513), 1873-1922 , 2025 2025 Citations: 283
Global, regional, and national burden of cardiovascular diseases and risk factors in 204 countries and territories, 1990-2023 Global Burden of Cardiovascular Diseases and Risks 2023 Collaborators Journal of the American College of Cardiology 86 (22), 2167-2243 , 2025 2025 Citations: 272
The global, regional, and national burden of cancer, 1990–2023, with forecasts to 2050: a systematic analysis for the Global Burden of Disease Study 2023 LM Force, JM Kocarnik, ML May, K Bhangdia, A Crist, L Penberthy, ... The Lancet 406 (10512), 1565-1586 , 2025 2025 Citations: 268
Implications of insulin-like growth factor-1 in skeletal muscle and various diseases SS Ahmad, K Ahmad, EJ Lee, YH Lee, I Choi Cells 9 (8), 1773 , 2020 2020 Citations: 239
Computer aided drug design and its application to the development of potential drugs for neurodegenerative disorders MH Baig, K Ahmad, G Rabbani, M Danishuddin, I Choi Current neuropharmacology 16 (6), 740-748 , 2018 2018 Citations: 207
Peptide based therapeutics and their use for the treatment of neurodegenerative and other diseases MH Baig, K Ahmad, M Saeed, AM Alharbi, GE Barreto, GM Ashraf, I Choi Biomedicine & Pharmacotherapy 103, 574-581 , 2018 2018 Citations: 175
Global, regional, and national trends in routine childhood vaccination coverage from 1980 to 2023 with forecasts to 2030: a systematic analysis for the Global Burden of Disease … E Haeuser, S Byrne, J Nguyen, C Raggi, SA McLaughlin, C Bisignano, ... The Lancet 406 (10500), 235-260 , 2025 2025 Citations: 132
Enzyme targeting strategies for prevention and treatment of cancer: Implications for cancer therapy MH Baig, M Adil, R Khan, S Dhadi, K Ahmad, G Rabbani, T Bashir, ... Seminars in cancer biology 56, 1-11 , 2019 2019 Citations: 127
Myostatin and its regulation: a comprehensive review of myostatin inhibiting strategies MH Baig, K Ahmad, JS Moon, SY Park, J Ho Lim, HJ Chun, AF Qadri, ... Frontiers in Physiology 13, 876078 , 2022 2022 Citations: 125
Halotolerant microbial consortia for sustainable mitigation of salinity stress, growth promotion, and mineral uptake in tomato plants and soil nutrient enrichment C Kapadia, RZ Sayyed, HA El Enshasy, H Vaidya, D Sharma, N Patel, ... Sustainability 13 (15), 8369 , 2021 2021 Citations: 114
Global age-sex-specific all-cause mortality and life expectancy estimates for 204 countries and territories and 660 subnational locations, 1950–2023: a demographic analysis for … AE Schumacher, P Zheng, RM Barber, MA Aalipour, H Aalruz, ... The Lancet 406 (10513), 1731-1810 , 2025 2025 Citations: 112
Implication of caspase‐3 as a common therapeutic target for multineurodegenerative disorders and its inhibition using nonpeptidyl natural compounds S Khan, K Ahmad, EMA Alshammari, M Adnan, MH Baig, M Lohani, ... BioMed research international 2015 (1), 379817 , 2015 2015 Citations: 104
Protein-protein interactions and their role in various diseases and their prediction techniques G Rabbani, MH Baig, K Ahmad, I Choi Current Protein and Peptide Science 19 (10), 948-957 , 2018 2018 Citations: 88
Extracellular matrix: the critical contributor to skeletal muscle regeneration—a comprehensive review K Ahmad, S Shaikh, HJ Chun, S Ali, JH Lim, SS Ahmad, EJ Lee, I Choi Inflammation and Regeneration 43 (1), 58 , 2023 2023 Citations: 79
Cell types used for cultured meat production and the importance of myokines S Shaikh, E Lee, K Ahmad, SS Ahmad, H Chun, J Lim, Y Lee, I Choi Foods 10 (10), 2318 , 2021 2021 Citations: 76
Use of peptides for the management of Alzheimer’s disease: diagnosis and inhibition MH Baig, K Ahmad, G Rabbani, I Choi Frontiers in aging neuroscience 10, 21 , 2018 2018 Citations: 76