Computational insights into novel benzenesulfonamide-1,3,4-thiadiazole hybrids as a possible VEGFR-2 inhibitor: design, synthesis and anticancer evaluation with molecular dynamics studies
Samir Bondock, Tallah Albarqi, Moaz M. Abdou, Nada M. Mohamed
Abstract
Thiadiazole benzenesulfonamide derivatives 8c and 8e showed the best HepG-2 IC 50 of 11.80 and 4.08 μM, respectively with corresponding VEGFR-2 Δ G binding , −9.1 and −9.8 kcal mol −1 , respectively.
Topics & Concepts
ChemistryVEGF receptorsCombinatorial chemistryStereochemistryMolecular dynamicsCancer researchComputational chemistryBiologyAngiogenesis and VEGF in CancerPI3K/AKT/mTOR signaling in cancerCancer Mechanisms and Therapy