Unveiling the antimicrobial potentials of : an integrated experimental and computer aided investigation.

Although in the last three decades pharmaceutical industries invented good number of new drugs, resistance to antimicrobials is still prevailing due to the remarkable genetic plasticity of the microbes and drugs. In this present study, we have shown, exhibited maximum zone of inhibition (20.5 ± 0.5 mm) and (20.166 ± 0.763 mm) against and . (in the case of human pathogenic bacteria) respectively and (27 ± 1mm) and (22.166 ± 0.763 mm) against and (in the case of human and animal pathogenic bacteria) respectively which were even greater than the zone of inhibition of the control. Additionally the minimum bactericidal concentration (MBC) and minimum inhibitory concentration (MIC) ratio of the plant extract was 2 or less (bactericidal) against all the tested bacterial strains. Moreover, the molecular docking studies of the compound list obtained from the Gas Chromatography Mass Spectrometry (GC-MS) analysis against Phosphoolipase C showed binding energy of -8.3Kcal/mol, -7.7Kcal/mol, and -7.5Kcal/mol respectively for CID-5318517, CID-6432640 and CID-6452077 compounds whereas sensor domain of Vbrk showed docking energy of -6.1Kcal/mol, -6.1Kcal/mol, and -6.4 Kcal/mol for CID-5318517, CID-6452077, and CID-13304974 respectively. Moreover, the CID-5318517, CID-11976203, CID-12313020 complexes exhibited the binding energy -6.7Kcal/mol, -6.1Kcal/mol, and -6.8Kcal/mol respectively while interacting with Sortase A protein. The pharmacological and bioactivity profiling showed no carcinogenic and toxic profiles along with more favourable drug properties. Our data showed the molecular geometries of the short listed compounds which proved their good molecular geometry towards the active sites of the microbial targets in DFT calculation and strong binding patterns for the docked complexes in multiple dynamics thresholds. However, these need to be further checked and additional experimental validations are required.