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In Silico Pharmacology|April 14, 2025
Inhibition of acyl-homoserine-lactone synthase in Pseudomonas aeruginosa biofilms by 7-O-methyl-aromadendrin by using molecular docking and molecular dynamics simulationMohammad Jalal Nazari, Mohammad Tariq Anwary, Khanbaba Ghazanfar, et al.In Silico Pharmacology|February 20, 2026
Deciphering the potential molecular mechanism of resmetirom in idiosyncratic drug- induced autoimmune hepatitis using network toxicology and molecular dockingPin Jun Ooi, Xuan Jie Ang, Alvin Chin Ping Ang, et al.In Silico Pharmacology|February 20, 2026
Network pharmacology research integrating LC-MS/MS, machine learning, molecular docking, and dynamics simulation: key biomarkers and potential mechanisms of Phellinus igniarius against prostate cancerZixuan Ren, Xiaohong Liu, Jihang Zhang, et al.In Silico Pharmacology|February 20, 2026
Cross-species transcriptomic analysis reveals a conserved miRNA signature targeting MMUT in methylmalonic acidemia: implications for diagnosis and therapyHarun Bayrak, Elif Duymaz Yılmaz, Sinem GençerIn Silico Pharmacology|February 20, 2026
Fungal Foe Unveiled: AlphaFold-based 3D structure prediction of Rhizopus delemar 1,3-β-Glucan synthase and virtual screening for the identification of potential inhibitorsSandhya Kushwaha, Deevena Kumari, Sonia Kumari, et al.In Silico Pharmacology|February 23, 2026
Deciphering the potential of flavonols as SARS-CoV-2 MPro inhibitors: an in silico investigation using pass prediction, molecular docking, molecular dynamics simulation and ADMET analysisAthira E, Jibin K Varughese, Shinta Davis, et al.In Silico Pharmacology|February 23, 2026
Exploring the microbial metabolomes for Wnt pathway modulators: a multi-scale computational pipeline targeting Tankyrase in colorectal cancerDivya Sharma, Adeeba Samreen, Akshada Nair, et al.In Silico Pharmacology|March 2, 2026
Identification of anticancer compounds from Tapinanthus globiferus: integrating in vitro and in silico approachesJane-Rose I Oche, Oluwabukola M Farodoye, Camila Sant'Anna Monteiro, et al.In Silico Pharmacology|March 2, 2026
juProt: A web application for comparative analysis of protein-ligand interactomesBenedict Christopher Paul, Deepak S P, Siva V, et al.In Silico Pharmacology|April 1, 2024
Exploring the viability of Zeatin as a prospective therapeutic candidate for investigating the complex interplay between severe acute respiratory syndrome coronavirus (SARS-CoV) and Alzheimer's diseaseA S Sriranjini, Ashish Thapliyal, Kumud PantPageof 79