Hemant Uttamrao Chikhale
@sips.sandipfoundation.org
Assistant Professor, Pharmaceutical Chemistry
Sandip Institute of Pharmaceutical Science, Affiliated to Savitribai Phule Pune University, Pune
Area of research include, Analytical Chemistry, Medicinal Chemistry, CADD, Synthetic chemistry
EDUCATION
M. Pharm (Medicinal Chemistry)
PhD (Pursuing)
RESEARCH INTERESTS
In Silico Chemistry, Molecular Docking, ADMET Prediction, NCE Characterization, Organic synthesis
Scopus Publications
Scholar Citations
Scholar h-index
Scholar i10-index
Scopus Publications
Hemant U Chikhale
Humans are now in a bioinformatics and chemo informatics century, where we can foresee data across domains like as healthcare, the environmental, technology, and public health. The use of information sharing in silico methodologies has impacted sickness administration by predicting the absorption, distribution, metabolism, excretion, and toxicity (ADMET) patterns of synthetic compounds and efficient and environmentally succeeding pharmaceuticals upfront. The purpose of lead discovery and design is to create the appearance of novel drug candidates that can attach to a specific illness cause. The lead investigative process starts with the recognition of the lead structure, which is followed by the synthesis of its analogs and their estimation in order to produce a candidate for lead improvement. The finding of the proper lead exact is the fundamental and primary worked in the traditional lead discovery progression, and the use of computer (in silico) approaches is widely used in lead innovation. A medicinal chemist's passion for building lead structure is piqued by biomolecules, which are often made up of DNA, RNA, and proteins (such as enzymes, receptors, transporters, and ion channels). The underlying principle of such nuts and bolts is noteworthy to be acquainted with their pharmacological implication to the disease under examination. The motive of this review piece of writing is to emphasize several of the in silico methods that are used in lead discovery and to express the applications of these computational methods.
Megha Sahul, Amit G Nerkar, Hemant U Chikhale, and Sanjay D Sawant
EManuscript Technologies
Background: NMDA receptor specifically NR2B subunit plays a major role in eliptogenisis. Antagonists at NR2B receptor site have importance in design of anticonvulsant agents. Some quinazolinones and oxazepine have inherent drug likeliness for anticonvulsant activity. In this research work in silico biological activity spectrum (BAS), ADME prediction, Log P predictions and docking was carried out. A library of quinazolinones with oxazepinone ring was designed, from this library 3-(6-halo-2-methyl-oxoquinazolin-3-(4H-yl)-2-(substituted phenyl)-2, 3-dihydro-1,3-oxazepine-4,7-dione (AMQ 1-5 ) were prioritized for actual synthesis and pharmacological screening for NMDA receptor antagonistic activity. Method: The prioritized molecules were synthesized and characterized by melting point, IR, 1 H-NMR, TLC and elemental analysis. AOT was performed to determine LD 50 of prioritized molecules, further compounds were evaluated for their in vivo antagonistic activity on NMDA induced convulsions in mice. Result: Prioritized molecules AMQ 1-5 exhibited potent antagonistic activity on NMDA receptor. Conclusion: The compound of series AMQ 1 and AMQ 5 were showed significant activity compared to standard memantine used in the assay. Key words: In silico , NMDA receptors, Anticonvulsant activity, Quinazolinone, Oxazepinone, Docking.