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

Peraman Manimegalai; Kuppusamy Selvam; Palanisamy Prakash; Dharmalingam Kirubakaran; Muthugounder Subaramanian Shivakumar; Sengottayan SenthilNathan

doi:10.1007/s40203-023-00163-3

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

In Silico Pharmacol. 2023 Sep 23;11(1):25. doi: 10.1007/s40203-023-00163-3. eCollection 2023.

Authors

Peraman Manimegalai¹, Kuppusamy Selvam¹, Palanisamy Prakash¹, Dharmalingam Kirubakaran¹, Muthugounder Subaramanian Shivakumar², Sengottayan SenthilNathan³

Affiliations

¹ Department of Botany, Periyar University, Salem, 636 011 Tamil Nadu India.
² Department of Biotechnology, Periyar University, Salem, 636 011 Tamil Nadu India.
³ Sri Paramakalyani Centre for Excellence and Environmental Sciences, Manonmaniam Sundaranar University, Alwarkurichi, 627 412 Tamil Nadu India.

PMID: 37750071
PMCID: PMC10517914 (available on 2024-09-23)
DOI: 10.1007/s40203-023-00163-3

Abstract

The new sources of antimicrobial and antioxidant agents for methanol extracts of Hardwickia binata Roxb were evaluated systematically. The present investigation is antibacterial, antioxidant, ADMET and molecular docking studies. Our results show the good polyphenol content (total phenol, total flavonoid) and antioxidant capacity of methanol extracts. 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, Enterococcus faecalis have a high zone of inhibition (14 ± 0.54) compared with other pathogens. The functional groups of methanol extract were identified using FTIR. The active molecules from GCMS involved in ADMET and docking study for skin cancer proteins (1P7K and 5OTE) among the phytocompounds, Hexadecanoic acid, methyl ester (- 6.2; - 6.6 kcal/mol) and 5-Phenyl-2,4-pyrimidinediamine, 2TMS derivative (- 7.50; - 8.11 kcal/mol) 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 used for moderate good anticancer drug.

Keywords: ADMET; Anti-inflammatory; Molecular docking; Network analysis; Non-enzyme.

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