IN SILICO ANALYSIS RELATED TO TIGR4 STRAIN IN STREPTOCOCCUS PNEUMONIAE
DOI:
https://doi.org/10.22159/ajpcr.2018.v11i4.23731Keywords:
Docking, ADMET, Modeler, Receptor, TIGR4Abstract
 Objective: Numerous current investigations are done on the efficiency of natural components to combat the invasion by Streptococcus pneumoniae – strain TIGR4; the main objective is to propose the most favorable ligand compound that could be effective to target the protein.
Methods: The normal segments from the Melissa officinalis are docked against serine/threonine protein kinase (STPK) receptor. The tools and programming utilized are modeler v 9.10 for displaying the protein structure, PubChem compound database to recover the synthetic structure of the ligands. ADMET was used to know the toxicity of the ligands and data warrior and the docking analysis was done by PyRx.
Result: The results show that 5-cedranone compounds satisfy the ADMET properties and are more favorable to bind with STPK receptor. The drug score of 5-cedranone is 0.4572 and the m binding energy is −7.9.
Conclusions: The amino acid residue for the least binding energy for STPK is Ser 175 and Thr 167. Based on the ADMET analysis, 5-cedranone shows moderate cLogP and cLogS values and we predict 5-cedranone may not produce any side effects.
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