Results 151 to 160 of about 2,447,781 (239)

The Molecular dYnamics SHAred PharmacophorE (MYSHAPE) approacha new tool to arise docking and pharmacophore modeling performance: virtues and vices

, 2017
In a recent paper, we presented a new virtual screening workflow that addresses the arising issues of molecular docking and pharmacophore modeling when using a single set of coordinates and a single active ligand [1].
Tutone Marco, Almerico Anna Maria
core  

Design, Synthesis and Molecular Docking Studies of Some Novel Hydrazone Derivatives Based on Trimetazidine as Selective and Potent AChE Inhibitors

Drug Development Research, Volume 87, Issue 7, November 2026.
ABSTRACT Alzheimer's disease (AD) is a progressive neurodegenerative disease, and cholinergic dysfunction is considered one of the fundamental pathological factors of this disease. Guided by the clinically used acetylcholinesterase (AChE) inhibitor donepezil, we explored trimetazidine dihydrochloride as an accessible starting scaffold to generate ...
Muhammed Oğuzhan Doğan, Begüm Nurpelin Sağlık Özkan, Abdullah Burak Karaduman, Sevgi Karakuş, Yusuf Özkay, Zafer Asım Kaplancıklı, Fatih Tok   +6 more
wiley   +1 more source

Structure-based pharmacophore modeling, high-throughput screening, and molecular dynamics identify a novel DrugBank-derived HIV-1 protease inhibitor. [PDF]

PLoS One
Khazaal Nazal AS, Rashid Alrashedi AM, Risan Al-Iessa LA, Ali Rabeea MAH.   +3 more
europepmc   +1 more source

Discovery of Potential RAGE inhibitors using Receptor-Based Pharmacophore Modeling, High Throughput Virtual Screening and Docking Studies. [PDF]

J Biotechnol Biomed, 2023
Singh H, Agrawal DK.
europepmc   +1 more source

Computational strategies to address therapeutic resistance in estrogen receptor‐positive breast cancer: A narrative review of molecular docking, molecular dynamics simulations, and emerging therapeutic targets

Clinical and Translational Discovery, Volume 6, Issue 5, October 2026.
Computational drug discovery integrates molecular docking, molecular dynamics simulations, and translational clinical targeting to identify next‐generation therapeutics that overcome endocrine resistance in ER‐positive breast cancer. Combined with multi‐omics, artificial intelligence, and biomarker‐guided precision oncology, these approaches accelerate
Emmanuel Ifeanyi Obeagu, Yaregal Asres
wiley   +1 more source

Structure-based identification of small-molecule stabilizers targeting mutant TP53 (Y220C) in breast cancer: a pharmacophore modeling, molecular docking and dynamics study. [PDF]

J Genet Eng Biotechnol
Paulino PJIV, Omar MTC.
europepmc   +1 more source

Hippo Pathway–YAP/TAZ Signaling: Molecular Mechanisms, Biological Function, Diseases, and Therapeutic Targets

MedComm, Volume 7, Issue 10, October 2026.
The Hippo–YAP/TAZ–TEAD pathway integrates mechanical and biochemical cues to govern organ growth, regeneration, cancer, and fibrosis. This review dissects pathway physiology, TEAD structural pharmacology and ligandable pockets, and therapeutic strategies spanning palmitoylation‐pocket inhibitors, PROTAC degraders, and gene/RNA therapies, highlighting ...
Xiaodan Qu, Zhan‐you Wang
wiley   +1 more source

Integrated Pharmacophore Modeling, Molecular Docking, and Molecular Dynamics Simulations Accelerate the Discovery of Novel PDE1 Inhibitors with Potential for the Treatment of Idiopathic Pulmonary Fibrosis. [PDF]

Molecules
Cai XL, Xue ZH, He SJ, Luo WH, Liu RD, Zhou Q, Zhang C.   +6 more
europepmc   +1 more source

Pharmacophore Modeling Using Machine Learning for Screening the Blood-Brain Barrier Permeation of Xenobiotics. [PDF]

Int J Environ Res Public Health, 2022
Kumar S, Deepika D, Deepika D, Kumar V.
europepmc   +1 more source

Dualsteric and dual‐acting modulation of muscarinic receptors by antagonist KH‐5

British Journal of Pharmacology, Volume 183, Issue 19, Page 5769-5790, October 2026.
Abstract Background and purpose Muscarinic acetylcholine receptors are key therapeutic targets, and ligands engaging both orthosteric and allosteric sites may offer improved selectivity and efficacy. Here, we investigated whether the muscarinic antagonist KH‐5 acts as a dualsteric antagonist and defined its mode of interaction with muscarinic receptors.
Alena Janoušková‐Randáková, Eva Dolejší, Nikolai Chetverikov, Jan Jakubík   +3 more
wiley   +1 more source