In silico virtual screening of PubChem compounds against phosphotransacetylase, a putative drug target for Staphylococcus aureus
by P. Bharath Siva Varma; Yesu Babu Adimulam; K. Subrahmanyam
International Journal of Computational Biology and Drug Design (IJCBDD), Vol. 10, No. 1, 2017

Abstract: Reports on in silico based detection of putative drug candidates in the metabolic pathway of S. aureus resulted in non-homologous target genes with no close human analogue. Therefore, Phosphotransacetylase (PTA) was evaluated as promising drug target against S. aureus. An in silico virtual screening of PubChem compounds with enhanced binding energies when compared with reference ligand, acetyl phosphate (DB02897) was presented. 4E4R was selected as protein target and screening of 238 PubChem compounds with phosphotransacetylase was performed. Docking analysis resulted in binding energies ranging from −58.13 kcal/mol to −191.515 kcal/mol. Based on the interaction energies of ligands, top five compounds are reported and it was observed that compound 1 (ID: 10096390) displayed better inhibitory activities than the remaining. Interestingly, of all five compounds, except compound 1, all other molecules violated Lipinski rule and therefore, we report compound 1, with dock score −191.515 kcal/mol as the best inhibitor against phosphotransacetylase.

Online publication date: Tue, 07-Mar-2017

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