Bharat B. Kashid*, Jaydeo T. Kilbile, Kishor D. Wani, Suhas. M. Pawar, Vijay M. Khedkar and Anil A. Ghanwat*
Objective: The research work aims synthesis of novel series of hydrazones, antioxidant screening, evaluate the binding affinities, and in silico methods for the identification of possible drug targets of synthesized compounds.
Methods: This report briefly explains the synthesis of novel series of hydrazones was synthesized via. hydrazinolysis of esters to obtain hydrazide, treated with aldehyde and acetophenone to get hydrazones. The spectral confirmed hydrazones exhibited excellent to comparable anti-oxidant as compaired to the standard drugs Butylated hydroxytoluene (BHT) and Ascorbic acid. Molecular docking on myeloperoxidase (MPO) demonstrated the ability of this scaffold to correctly recognize the target and engage in significant bonded and non-bonded interactions with key residues therein.
Results and Discussion: In this study, we report an effectively synthesized compounds BK-35, BK-41, BK-26, BK-28 and BK-39 showed the best DPPH radical scavenging activity. The docking results clearly showed the binding mode of hydrazones into the active site of Myeloperoxidase (MPO). An in-silico results, no any of the synthesized compounds BK24 to BK-41 violated Lipinski’s rule of five (miLog P ≤ 5).
Conclusions: In vitro preliminary antioxidant screening results in support by in Silico binding affinity data of novel hydrazones of levofloxacin related molecules BK-24 to BK-41 reported here have emerged as excellent antioxidant agents. The inference derived from the in vitro antioxidant screening data and the quantitative insights derived from the per-residue interaction analysis with MPO enzyme, are now being fruitfully utilized for site specific mutation around the nucleus to identify selective and potent antioxidants.
Carbohydrazide, anti-oxidant, bio-activity, Computational study
Chemistry Research Laboratory, School of Chemical Sciences, Solapur University, Solapur (MS), 413255, Department of Chemistry, Dr. Babasaheb Ambedkar Marathwada University Aurangabad (MS), 431004, Department of Chemistry, Dr. Babasaheb Ambedkar Marathwada University Aurangabad (MS), 431004, Department of Pharmaceutical Chemistry, School of Pharmacy, Vishwakarma University, Laxmi Nagar, Kondhwa, Pune (MS), 411048, Department of Pharmaceutical Chemistry, School of Pharmacy, Vishwakarma University, Laxmi Nagar, Kondhwa, Pune (MS), 411048, Chemistry Research Laboratory, School of Chemical Sciences, Solapur University, Solapur (MS), 413255