Apoptotic: In-silico and In-vitro Study on Alzheimer’s Marker, and Bioactive Derived from Benincasa hispida using Gas Chromatography-Mass Spectroscopy

Abstract

Purpose: Molecular docking is a viable and useful method to develop new herbal therapies to fulfill different therapeutic needs. One of the biggest issues is the lack of understanding of the processes underlying the common use of herbs. Method: Potential binding sites between the different ligands and the target protein were loaded using Schrodinger software, which also predicts protein-ligand interactions. The forty (40) molecules of Benincasa hispida with Apoptosis and Acetylcholine targets were carried out so, as to evaluate their theoretical binding affinities. The chemical structure was predicted from gas-chromatography (GC-MS), National Institute of Standards and Technology (NIST) library (2014). Molecule 40 (M40) with the highest binding affinity of -10 kcal/mol was observed. In-silico ADME and drug-likeness prediction of the molecules showed good pharmacokinetic properties having high gastrointestinal absorption, orally bioavailable, and less toxic. Results: Phytochemical screening, In-vitro analysis free radical scavenging assay (DPPH, ABTS, H2O2, and FRAP). Phytochemical screening showed the presence of flavonoids, terpenoids, Phenols, sterols, and glycosides was observed in the preliminary test. In the scavenging assay, Ascorbic acid showed regression values DPPH (R2=0.9746), ABTS (R2=0.9865), H2O2 (R2=0.988), and FRAP (R2=0.9834). Conclusion: The outcome of the present research strengthens the relevance of these compounds as promising lead candidates for the treatment of multidrug-resistant Alzheimer's disease which could help medicinal chemists and pharmaceutical professionals in further designing and synthesis of more potent drug candidates. Moreover, the research also encouraged the in-vivo and in-vitro evaluation study for the proposed designed compounds to validate the computational findings.