Structure-based discovery of novel ROCK2 inhibitors using integrated virtual screening, molecular dynamics, metadynamics and absolute binding free energy calculations
Aug 2026· In Silico Pharmacology· Vol 14· 0 citations· 42 references
Medicine
TL;DR
A structure-based computational strategy to identify and characterize novel ROCK2 inhibitors is presented, applicable to the discovery of both small-molecule and peptidomimetic inhibitors, supporting broader efforts in structure-guided drug design targeting kinases involved in cancer and other diseases.
Overall, MD1-MD5 demonstrated excellent binding, structural stability, and pharmacokinetic properties, making them strong candidates for future CDK2-targeted anticancer research.
Dharmesh A. Patel, Apurva Prajapati, Siddharth S. Patel et al.· Biotechnology and applied bi...· 0 citations
The potential therapeutic relevance of structurally novel EGFR-targeting scaffolds in OSCC is suggested and a foundation for future experimental validation through in vitro and in vivo studies is provided.
Muhammad Bilal Azmi, Tehreem Zia, Uzma Asif et al.· In Silico Pharmacology· 0 citations
These findings position ZINC7263 as a novel, potent SMO inhibitor with a stable binding affinity, dynamic interaction stability, and promising preclinical potential for targeting Hh-driven cancers.
Arpit Sharma, Alok Shukla, S. Raut et al.· Computational biology and ch...· 0 citations
INTRODUCTION/OBJECTIVE
The KRAS G12D mutation is a significant oncogenic factor that promotes cell proliferation and tumor development, particularly in pancreatic cancer. Inhibiting the mutated form of the KRAS protein is a critical strategy in cancer treatment. While molecules like MRTX1133 show promise, the limited e...
Ebru Okutan, Serra Özışık, V. Atalay· Current pharmaceutical desig...· 0 citations
The pharmacophore-based screening and docking analysis identified eleven promising EGFR-binding compounds, of which eight demonstrated optimal ADMET characteristics and stable interactions within the active site during molecular dynamics simulations, suggesting their potential efficacy as EGFR inhibitors.
M. Moulay, M. Mahmoud, Reem M. Farsi et al.· Journal of King Saud Univers...· 0 citations
It is demonstrated that incorporation of binding mode analysis into virtual screening workflows can substantially improve hit identification and may provide a valuable strategy for future virtual screening campaigns against PDE2 and other therapeutic targets.
Charles Adeniran, Gadam Myratgeldiyev, Fang Zheng et al.· ACS Medicinal Chemistry Lett...· 0 citations
We use cookies to run the site and, with your consent, for analytics and to show ads.
See our Cookie Policy.
