Abstract
Development of new antimicrobial agents is a better solution to rectify drug resistance problems in society. In this circumstances new functionalized sulphur bearing heterocyclic moiety were designed, synthesized and evaluated for their in vitro antibacterial activity. The present work encompasses the designing novel series of thiophene substituted analogous linked to para amino acetophenone and different aldehydes were successfully synthesized and biological activity was predicted using various computational software’s such as Chemsketch, Molinspiration, and admetSAR. Among the synthesized thiophene substituted chalcones T-IV-I and thiophene T-IV-B displayed significant activity against Streptococcus auresis. Compounds T-IV-J, T-IV-H and T-IV-C bearing sulphur moiety possess better activity against Staphylococcus aureus. Moreover T-IV-C and T-IV-J exhibits good antibacterial activity against E. coli and Pseudomonas aeruginosa. In general, most of the synthesized compounds exhibited remarkable antibacterial activity due to the presence of sulphur atom in the heterocyclic moieties as well as its lipophilic characters. Molecular docking studies indicated that the synthesized compounds are potent inhibitor of microsomal enzyme Glutathione-S-transferases (PDB ID: 1GNW) also find the different interacting residues, bond distanceand nature of bondingbetween the target and the ligand molecules. The results provide important information for the future design of more effective antibacterial agents.
Highlights
Thiophene substituted chalcone derivatives are at the focus as these candidates have structural similarities with active compounds to develop new potent lead molecules in drug design
The present review is endeavouring to highlight the progress in the various pharmacological activities of thiophene substituted chalcone derivatives [3]
The three-dimensional structure of Glutathione S-Transferase was downloaded from PDB database with PDB ID: 1GNW with crystallographic resolution 2.20 A0 (Fig. 1)
Summary
Thiophene substituted chalcone derivatives are at the focus as these candidates have structural similarities with active compounds to develop new potent lead molecules in drug design. Due to the wide range of biological activities of substituted thiophenes, their structure activity relationships (SAR) have generated interest among medicinal chemists, and this has culminated in the discovery of several lead molecules against numerous diseases [2]. Design of Insilico filters to eliminate compounds with undesirable properties poor activity or poor Absorption, Distribution, Metabolism, Excretion and Toxicity, (ADMET)) and select the most promising candidate. Fast expansion in this area has been made possible by advances in software and hardware computational power and sophistication. Virtual screening is used to discover new drug candidates from different chemical scaffolds by searching commercial, public, or private 3-dimensional chemical structure databases [4]
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