IN SILICO STUDIES FOR VARIOUS ANTIBACTERIAL BENZIL AND ITS SUBSTITUTED ANALOGS
DOI:
https://doi.org/10.22159/ajpcr.2017.v10i12.19905Keywords:
Antibacterials, Docking, Resistance, Absorption, Distribution, Metabolism, Excretion studyAbstract
Objective: The antibacterials have moved on to low levels by more challenges toward antibacterial discovery of drug over an earlier period of 30 years. The resistance pathogens such as Staphylococcus aureus, Mycobacterium tuberculosis (MTB), and Streptococcus pneumoniae are nowadays facing difficulty in effective treatment. This leads to the necessary for the new discovery of drugs for antibacterial activity. The foremost disease in the world among all the infectious disease is found to tuberculosis (TB) which causes high proportions of mortality. Hence, we have decided on identifying the leads for the target of enzymes of infectious disease TB.
Methods: The new leads for MTB have been discovered using computer-aided drug design docking tool. The new compounds identified were made to dock into the enzyme active site retrieved from protein data bank.
Results: After three different docking strategies, the score was found to be 4.558 kcal mol−1 for the compound 2'-chloro-4-methoxy-3-nitro benzyl in structure activity relationship and docking studies.
Conclusion: The molecule shows valuable interactions and also it is found to be surrounded by non-polar amino acids. On further analyzing the compound it is found to be potent to antibacterial drug discovery.
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