MOLECULAR DOCKING AND DYNAMICS OF SMILAX ANCEPSALKALOID RICH EXTRACT ON ANDROGEN RECEPTOR IN TROCLOSAN-IDUCED HYPOGONADISM
Abstract
ABSTRACT
Hypogonadism, a clinical condition characterized by impaired androgen production and activity, is increasingly linked to environmental endocrine disruptors such as triclosan.Hypogonadism refers to a condition in which little or no hormone is produced by the testes or ovaries. The condition can be hypergonadotropic (primary, resulting when the gonads fail) or hypogonadotropic. This study aim to access the intervention of bioactive compounds from Smilax anceps on triclosan-induced hypogonadism.
The study involves the use of Phytochemical screening and HPLC analysis to determine the bioactivity of the extract with In-vitro antioxidant activity evaluated using standard methods like nitric oxide inhibition, lipid peroxidation scavenging activity assay, 2, 2-diphenyl-1-picryl-hydrazyl (DPPH), reducing power activity, hydroxyl radical, ferric reducing antioxidant property (FRAP), 2’-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid(ABTS), Total phenol and Total flavonoid assays. The bioactive compounds from the plant extract was also docked as ligands against reference downstream proteins in endocrine pathways using maestro schrodinger suite.
The result of the study showed that the phytochemical screening revealed the presence of flavonoids, tannins, saponins, phenol and alkaloids. The in vitro antioxidant result of the extract showed significant scavenging activity against DPPH, nitric oxide scavenging, reducing power activity and lipid peroxidation. Molecular docking revealed thatkaempferoland quercetin showed the strongest receptor interactions, stabilized by multiple hydrogen bonds, while salicyclic acid demonstrated excellent oral absorption and BBB permeability. Compounds such as caffeic and ferullic acids presented balanced bioavailability with moderate binding, whereas curcumin, despite weaker affinity, exhibited favourable absorption, on the other hand, gallic and maleic acids displayed limited drug-likeness due to poor permeability.
This study showed that the alkaloid extract of Smilax anceps possesses significant therapeutic and antioxidant activity due to the presence of potent phytochemicals which could be crucial in addressing oxidative stress-induced conditions, such as reproductive disruptions caused by triclosan.
Keywords:Hypogonadism,in vitro, in vivo, in silico, ADMET
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