Sunday , 19 May 2024

Efficient Computational Analysis of 4-(butan-2-ylideneamino)-N’-ethylidenebenzohydrazide Derivatives for Design of Anti microbial agents

Manocha Nimita, Bahrani Pankaj, Jain Neha* 
Department of Pharmaceutical Chemistry, Swami Vivekanand College of Pharmacy, Indore M.P, India-452001 

QSAR studies were performed on selected series of 4-(butan-2-ylideneamino)- N’-ethylidenebenzohydrazide derivatives. The best quantitative structure activity relationship models were further validated by LOO method of cross-validation. The study of best model shows that the steric property like Radius (Rad) contributed negatively and thermodynamic descriptors torsion energy (ToE), Vander waal 1,4 energy (VDWE) contributes positively and molar refractivity (MR) contributed negatively.  The equation obtained were validated and resulting data studied. The study suggested that substitution at R1, R2, R3, R4 and R5 on 4-(butan-2-lideneamino)benzohydrazide nucleus by certain functional groups which increase the vander waal energy and Torsion energy may lead to enhancement of the Antimicrobial activity. Attempts are made to minimize molar refractivity and radius for better biological activity. The current quantitative structure activity relationship study provides important structural insights in designing of potent Antimicrobial agents.
Keywords: Antimicrobial resistance, statistical Analysis, molar refractivity, cross validation

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