Rational Design,synthesis,in-silico screening and evaluation of some heterocyclic compound as neurotherapeutic agents

Abstract

Abstract Department of Pharmaceutics, IIT (BHU), Varanasi iii However, some of the potent compounds were found to be hepatotoxic (NTA-18 and HPO-7). Molecular property analysis and ADME/T studies showed satisfactory results for oral administration, since the compounds satisfied Lipinski’s parameters and possessed drug-like characteristics and ADMET profile. Further studies like lead optimization, co-crystallization of lead inhibitors with MAO or AChE enzymes, in-vitro butyryl cholinesterase (BuChE) enzyme inhibition study, determination of metal-chelation property etc. on these lead compounds are essential to further develop them as potential MAOIs and/or AChEIs or dual MAO-AChE inhibitors for the treatment of NDDs.