In-vitro antibacterial, antioxidant and anti-inflammatory and In-silico ADMET, molecular docking study on Hardwickia binata phytocompunds with potential inhibitor of skin cancer protein
Year: 2023
Type: article
Abstract: To find new sources of antimicrobial and antioxidant agents, methanol extracts of Hardwickia binata Roxb were evaluated systematically. To the present investigation for potential antibacterial and antioxidant phytochemicals in this study and also ADMET and molecular docking for CADD studies. Our results the polyphenol content (total phenol, total flavonoid) and antioxidant capacity of methanol extracts were examined. Identify skin cancer active sites from Hardwickia binata bioactive compounds using GCMS and molecular docking, network pharmacology. The free radical scavenging activities of the methanol extracts also were highest, with the antioxidant activity becoming significantly greater. Furthermore, in vitro antibacterial experiments against phytopathogens such as Staphylococcus aureus, Enterococcus faecalis, Escherichia coli and Pseudomonas aureginosa validated LE's antimicrobial efficacy. Compared to the other pathogens Enterococcus faecalis have high zone of inhibition (14 ± 0.54). Chemical composition of crude drug extracts was also performed by identify functional groups such as N–H, C–H, OH, and C = O in the methanol extract. GC-MS investigation revealed the existence of 30 bioactive chemicals and 7 active molecules were identify with ADMET and docking in skin cancer proteins (1P7K and 5OTE) among the phytocompounds, Quinoline, 1,2-dihydro-2,2,4-trimethyl (-4.2 kcal/mol; -4.6 kcal/mol), Hexadecanoic acid, methyl ester (-6. kcal/mol; -6.2 kcal/mol) and 5-Phenyl-2,4-pyrimidinediamine, 2TMS derivative (-8.11 kcal/mol; -7.50 kcal/mol) Hardwickia binata is the best compound for the human skin cancer possessed higher binding energy. Our results indicate that the plants can provide sources of natural compounds and the docking studies were carried out in order to predict the most probable kind of interaction, binding affinities, and orientations of the docked ligands at the target protein's active site.
Source: In Silico Pharmacology
Institutions: Periyar University, Manonmaniam Sundaranar University
Language: English
Topic: Medicinal Plant Research
Subfield: Plant Science
Domain: Life Sciences
Open Access status: green
Funder: Periyar University
OpenAlex ID: W4386987789