Characterization of isolated compounds from Morus spp. and their biological activity as anticancer molecules

Abstract

Introduction: The genus Morus is well known for its medicinal benefits from time immemorial. The present work reported the health-promoting properties of the biologically active molecules present in different species of the genus Morus. Methods: Different solvent extracts of the three plant species of Morus were investigated initially for their antioxidant effects, followed by in vitro anticancer studies against MCF7 and 3T3 cell lines along with their bioactive isolates viz. cathafuran-B, moracin-M, and Ursolic acid. Further, in silico docking studies were performed for the isolated compounds to predict their probable mode of interaction with P38Map Kinase. Results: The results indicated that all three species under study possessed remarkable antioxidant effects which are supported by a linear and positive correlation between different antioxidant activities. The in vitro cell antiproliferative test indicated that the cell survivability decreased with an increase in the concentration of extracts and compounds. Among the extracts, M. laevigata methanol extract showed 21.57, 6.27% of cell survival against MCF7 and 3T3 cell lines at 800 µg/mL concentration while among the isolated compounds, ursolic acid showed 8.46, 17.58% of cell survival at 200 µg/mL concentration. Among the three compounds docked, ursolic acid showed greater binding affinity towards the target protein in terms of its binding energy (-9.97 kJ/mol) compared to Cathafuran B (-8.35 kJ/mol) and Moracin M (-6.91 kJ/mol). Conclusion: The study generated interesting results in terms of health benefits of Morus species by documenting their antioxidant and anticancer activities, thereby validating the folk claims of therapeutic benefits of mulberry.

Structure-based Assessment of Homologous Analogues of Natural products: A computational approach to predict the therapeutic effects of natural products

“…The in-silico molecular interaction studies predicted the most effective natural product to bind to the appropriate target [23,24,40]. The binding was compared with the structurally similar synthetic drug counterparts whose targets were used for the interaction studies.…”

Facile synthesis of some 5-(3-substituted-thiophene)-pyrimidine derivatives and their pharmacological and computational studies

“…The docking of the synthesized compounds to the binding pocket of glucosamine-6-phosphate synthase (GlcN-6-P) and P38 MAP kinase was carried out using the Autodock-Vina program [40]. The co-crystallized structure of GlcN-6-P (PDB ID: 2VF5) and P38 MAP kinase (PDB ID: 1OUK) were retrieved from protein databank, and their substrate binding sites were identified using pdbsum server [41,42]. A grid box of dimensions 40 x 50 x 40 Å with X, Y and Z coordinates at 32.198, 16.709 and -3.151 for GlcN-6-P and 56 x 60 x 48 Å with X, Y and Z coordinates at 44.746, 34.234 and 32.603 for P38 MAPk were created respectively.…”

“…Similarly, cell death modalities can also be studied using in vitro cell culture studies, particularly focusing on necrosis, apoptosis, necroptosis, autophagic cell death, etc. [42]. In the present study, in silico molecular docking studies were performed to predict the most effective binding among the synthesized molecules to appropriate targets [60,61].…”

Structure-based screening of Natural product libraries in search of potential antiviral drug-leads as first-line treatment to Covid-19 infection

“…The knowledge of natural products and ligands, earlier used as starting points for drug discovery, has greatly in uenced computational biology techniques [56]. These advancements have been speeded up by the creation of new algorithms for more accurate predictions, simulations, and interpretations [57][58][59][60][61][62]. The extensive molecular dynamics (MD) simulations can provide insights into the host-virus interactions, disease spread, and possible regulative/preventive mechanisms [63].…”