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Molecular docking, MMGBSA, and ADMET studies of phytoconstituents of Ocimum gratissimum on multiple breast cancer targets.

Authors :
Ajiboye BO
Fatoki TH
Akinnusi PA
Ajuwon OR
Oyinloye BE
Jeje TO
Owolabi OV
Ogedengbe OO
Genovese C
Source :
Natural product research [Nat Prod Res] 2024 Apr 22, pp. 1-9. Date of Electronic Publication: 2024 Apr 22.
Publication Year :
2024
Publisher :
Ahead of Print

Abstract

O. gratissimum is one of the most common medicinal plants in every community in Nigeria. This plant has been presumed to be useful in the management of diseases including breast cancer, which is one the commonest cancers affecting women globally. Hence, this study aimed to computationally investigate the phytochemicals present in O. gratissimum by elucidate their binding dynamics against five selected molecular targets of breast cancer and predict their pharmacokinetics properties. Molecular docking, MMGBSA calculation and ADMET prediction were used. The results showed that isovitexin has the highest binding affinity of -9.11 kcal/mol and -9.80 kcal/mol for Human Epidermal Growth Factor Receptor 2 (HER2) and Epidermal Growth Factor Receptor (EGFR) respectively. Rosmarinic acid has the highest binding affinity of -12.15 kcal/mol for Phosphatidylinositol 3-kinase (PI3K), Nepetoidin A has the highest binding affinity of -9.14 kcal/mol for oestrogen receptor (ER), and Vitexin has the highest binding affinity of -12.90 kcal/mol for Progesterone receptor (PR). MMGBSA provided total binding energy that confirmed the stability of the complexes under physiological conditions. The ADMET profiles showed that O. gratissimum top phytochemicals identified would be safe for oral administration with no hepatoxicity. Overall, this study identified isovitexin, vitexin, rosmarinic acid, nepetoidin A and luteolin among others, as compounds that exhibit strong anti-cancer properties against breast cancer cells.

Details

Language :
English
ISSN :
1478-6427
Database :
MEDLINE
Journal :
Natural product research
Publication Type :
Academic Journal
Accession number :
38648537
Full Text :
https://doi.org/10.1080/14786419.2024.2344193