Synthesis, biological and molecular modelling for 1,3,4-thiadiazole sulfonyl thioureas: bacterial and fungal activity
Nguyễn Đình Thành, Vũ Ngọc Toán, Nguyễn Thị Kim Giang, Hoàng Thi Kim Van, Do Son Hai, Nguyen Minh Tri, Duong Ngoc Toan
Abstract
DNA gyrase 2XCS. This ligand interacted with residues ASP1083 (chain D), MET1121 (chain B), ARG1122 (chain D), and also with HOH2035, HOH2089, HOH2110, HOH2162. Molecular dynamics simulation in a water solvent system showed that the active interactions with residues ASP083 and MET1121 (chain B), along with ASP1083, MET1121, and ARG1122 (chain D), played an important role in stabilizing complex 6h/2XCS in the active pocket.
Topics & Concepts
DNA gyraseChemistryStereochemistryActive siteDihydrofolate reductaseDocking (animal)Steric effectsThioureaThiadiazolesMolecular modelMinimum inhibitory concentrationSulfonylEnzymeDNAAntimicrobialCombinatorial chemistryEscherichia coliBiochemistryOrganic chemistryGeneNursingMedicineAlkylSynthesis and biological activityFungal Plant Pathogen ControlStructural and Chemical Analysis of Organic and Inorganic Compounds