Current computer-aided drug design

A Multiscale Computational Study for the Identification of Novel Inhibitors Targeting Tau-Tubulin Kinase 1 (TTBK1) in Alzheimer's Disease.

Pub Date : 2025-06-30 DOI: 10.2174/0115734099366145250526081959 Prashant Kurkute, Sumit Sonawane, Kumar Pratyush, Bhushan Dravyakar, Azim Ansari, Pradip Bawane, Yogeeta O Agrawal, Mahendra Khairnar, Mohd Usman Mohd Siddique

A Comprehensive Molecular Dynamic Simulation Study of Plant Bioactive Phytoconstituents as Inhibitors for SARS-CoV-2 Main Protease and Spike (S) Glycoprotein.

Pub Date : 2025-06-30 DOI: 10.2174/0115734099285818240626110217 Vinay Mohan Kandpal, Apoorv Tiwari, Pranabesh Mandal, Durg Vijay Singh, Gohar Taj, Sandhya Upadhyay

Investigation of Novel Etoricoxib Analogues as Potential COX-II Inhibitors through a Bioisosteric Strategy, ADMET Evaluations, Docking Studies, and Molecular Dynamics Simulations.

Pub Date : 2025-06-30 DOI: 10.2174/0115734099379023250616054957 Girija Prasad Swain, Sanmati Kumar Jain, Ajay Kumar Gupta, Dipti Pal, Neeraj Kumar