pharmacophore based virtual screening

November 27, 2025

Quinazoline-2,4(1H,3H)-dione derivatives as new class of CB1 Agonists: A pharmacophore-based virtual screening workflow and Lead discovery

Abstract Background: The cannabinoid 1 (CB1) receptor is the primary target of Δ 9-tetrahydrocannabinol (Δ 9-THC), the psychoactive component of…

August 13, 2025

Recent Advances in Isatin–Thiazole Hybrids: Synthesis, Structural Design, and Biological Application

Abstract Isatin–thiazole hybrids are considered privileged chemical scaffolds due to their broad spectrum of pharmacological properties, making them attractive candidates…

June 27, 2025

Uncovering the molecular targets of phytocannabinoids: mechanistic insights from inverse molecular docking fingerprint approaches

Abstract Introduction: Among diverse chemical profile of Cannabis sativa L., over 100 phytocannabinoids have been identified. The major cannabinoids Δ-9-THC…

April 17, 2023

Repositioning Cannabinoids and Terpenes as Novel EGFR-TKIs Candidates for Targeted Therapy Against Cancer: A virtual screening model using CADD and biophysical simulations

Abstract This study examines the potential of Cannabis sativa L. plants to be repurposed as therapeutic agents for cancer treatment…

November 17, 2021

Virtual Screening and Molecular Dynamics Simulation Study of Influenza Polymerase PB2 Inhibitors

Abstract Influenza A virus is the main cause of worldwide epidemics and annual influenza outbreaks in humans. In this study,…

November 13, 2020

Identification of Novel Influenza Polymerase PB2 Inhibitors Using a Cascade Docking Virtual Screening Approach

Abstract To discover novel inhibitors that target the influenza polymerase basic protein 2 (PB2) cap-binding domain (CBD), commercial ChemBridge compound…