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Design, Synthesis, Antibacterial Evaluation and Molecular Docking Studies of Some Newer Baenzothiazole Containing Aryl and Alkaryl Hydrazides
Author(s) -
Gurram Swarupa Rani,
Azam Mohammed Afzal
Publication year - 2021
Publication title -
chemistry and biodiversity
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.427
H-Index - 70
eISSN - 1612-1880
pISSN - 1612-1872
DOI - 10.1002/cbdv.202100117
Subject(s) - staphylococcus aureus , chemistry , aryl , antibacterial activity , docking (animal) , van der waals force , antibiotics , binding energy , combinatorial chemistry , in vitro , stereochemistry , bacteria , biochemistry , organic chemistry , molecule , alkyl , biology , medicine , genetics , nursing , physics , nuclear physics
The alarming rise of bacterial resistance is occurring worldwide and endangering the efficacy of antibiotics. Therefore, development of new and efficient antibacterial agents remains paramount. In the present work, we designed and synthesized a series of N′‐(1,3‐benzothiazol‐2‐yl)‐substituted aryl/aralkyl hydrazides C1 – C27 and evaluated them in vitro for their antibacterial activity. Among all tested compounds, C10 , C15 , and C24 showed potent activity against Staphylococcus aureus ATCC 43300 (MRSA). Minimum bactericidal concentration studies of synthesized compounds are performed against selected bacterial strains. Time kill kinetics showed that the compounds C10 and C15 possess bactericidal activity against MRSA ATCC 43300, while compound C24 possess bactericidal activity against S. aureus NCIM 5022. In the extra‐precision docking, compounds C1 – C27 exhibited interactions mainly with the N‐terminal and central domains of S. aureus GyrB catalytic pocket. Binding free energy (ΔG bind ) of compounds C1 – C27 /3U2K complexes were computed by MM‐GBSA approach. Free energy components indicated Coulomb energy term as favorable for binding, while van der Waals and electrostatic solvation energy terms strongly disfavored the binding. ADMET properties of synthesized compounds C1 – C27 are also computed.