000			a
999			_c18797 _d18797
003			OSt
005			20230204115911.0
008			230204b xxu||||| |||| 00| 0 eng d
040			_aAIKTC-KRRC _cAIKTC-KRRC
100			_919879 _aDhawale, Sachin
245			_aIn silico approach targeting polyphenol as fabh inhibitor in bacterial infection
250			_aVol.14(11)
260			_aM P _bInnovare Academic Sciences Pvt Ltd _c2022
300			_a25-30p.
520			_aObjective: The aim of the study is to perform a computational study consisting of molecular docking for polyphenols subjected to in silico studies to identify a new lead for antimicrobial activity which has been reported yet or not been used yet.Methods: The Schrödinger Maestro 11.3 performed molecular docking of the enzyme FabH (β-ketoacyl-acyl carrier protein synthase III) (PDB ID: 5BNR) with polyphenol. The targeted compounds were docked against FabH enzyme and also evaluated for MM-GBSA and ADMET analysis. Results:The top hits shows remarkable results and good binding interactions with a pocket of the enzyme. The best binding score are as-8.6(kcal/mol) of Geniestein,-8.579 (kcal/mol) of 4-naphthoquinone,-7.651(kcal/mol) of Pelargonidin. All the targeted compounds were found in the given limits of ADMET parameters. They also showed good free-binding energy. Conclusion: The computational study reveals that the targeted polyphenols show good binding interactions and are also compatible with ADMET parameters. So, with this, we can conclude that the reported polyphenols can be potent against bacterial infection. In the future, if we derivatized these polyphenols with different substitutions, it can also lead to a potential drug moiety against bacterial infection.
650		0	_94639 _aPHARMACEUTICS
700			_919880 _aGawale, Sachin
773	0		_tInternational journal of pharmacy and pharmaceutical science _dBhopal Innovare Academic Sciences Pvt Ltd _x2656-0097
856			_uhttps://innovareacademics.in/journals/index.php/ijpps/article/view/45816/27135 _yClick here
942			_2ddc _cAR