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In Vitro, Molecular Docking, and In Silico Binding Mode Analysis of Organic Compounds for Antimicrobial and Anticancer Activity against Jurkat, HCT116, and A549 Cell Lines.
Author(s) -
Naha Sanay,
Govindaiah Shivaraja,
Sreenivasa Swamy,
Prakash Jeevan Kallur,
Velmathi Sivan
Publication year - 2020
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.202003025
Subject(s) - protein data bank (rcsb pdb) , jurkat cells , chemistry , docking (animal) , antimicrobial , dna gyrase , in silico , in vitro , quantitative structure–activity relationship , stereochemistry , mode of action , biochemistry , biology , escherichia coli , t cell , organic chemistry , medicine , immune system , nursing , gene , immunology
A set of four novel organic molecules bearing hydrazide, azomethine, and sulfonamide linkages were synthesized by a condensation reaction, and characterized using ubiquitous spectroscopic techniques. The synthesized molecules were screened against Jurkat, HCT116, and A549 cell lines for their in‐vitro cytotoxic activity, antimicrobial activity and were found to be promising as anticancer and antimicrobial agents. Among four molecules, pyridine‐hydroxynaphalene based molecule ( R3 ) showed comprehensive anticancer activity towards all three cancer cell lines. On the other hand, R1 , R2 , and R4 were found to be moderate antimicrobial agents. The mode of action for anticancer activity and antimicrobial activity was further supported by molecular docking studies of the potent compounds against the enzyme Methinonyl‐TRNA Synthetase (PDB ID:1PG2), bacterial DNA Gyrase B (PDB ID:3G75), and yeast GTPase (PDB ID:3 A58). Further, Molecular dynamics (MD) simulations studies were analyzed to study the stability of the ligand‐protein complex.