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

Abstract

Thiadiazole benzenesulfonamide derivatives 8c and 8e showed the best HepG-2 IC50 of 11.80 and 4.08 μM, respectively with corresponding VEGFR-2 ΔGbinding, −9.1 and −9.8 kcal mol−1, respectively.

Tailoring of novel morpholine-sulphonamide linked thiazole moieties as dual targeting DHFR/DNA gyrase inhibitors: synthesis, antimicrobial and antibiofilm activities, and DFT with molecular modelling studies

“…Molecular reactivity descriptors, including ionization potential, electron affinity, hardness, chemical potential, and electrophilicity index, were calculated from the FMO energies. 54,55 Finally, the free ADMETlab 2.0 online platform 56,57 was used to assess the physicochemical properties and drug-likeness of the synthesized compounds.…”

Design, synthesis, and anticancer evaluation of novel coumarin/thiazole congeners as potential CDK2 inhibitors with molecular dynamics

“…hy926 as a normal human cell line was used for evaluation using sulforhodamine B (SRB) assay. [48][49][50][51] The cell lines were purchased from ATCC and cultured in RPMI-1640 with penicillin (100 U mL −1 )-streptomycin (100 mg mL −1 ) and heatinactivated fetal bovine serum (10% v/v) at 37 °C and 5% (v/v) CO 2 . The growing cells were trypsinized and cultured in a 96well tissue culture plate for 24 h before being manipulated.…”