STUDY ON MOLECULAR DOCKING AND DRUG-LIKENESS PROPERTIES OF SAPONIN T-17 ISOLATED PREVIOUSLY FROM Tupistra chinensis Baker

Bùi Văn Lực; Từ Quang Tân; Nguyễn Đức Hùng; Chu Hoàng Mậu

doi:10.34238/tnu-jst.13226

STUDY ON MOLECULAR DOCKING AND DRUG-LIKENESS PROPERTIES OF SAPONIN T-17 ISOLATED PREVIOUSLY FROM Tupistra chinensis Baker

About this article

Received: 14/07/25 Revised: 14/08/25 Published: 14/08/25

Authors

1. Bui Van Luc, Cua Ong Middle School, Quang Ninh
2. Tu Quang Tan, TNU - University of Education
3. Nguyen Duc Hung , TNU - University of Education
4. Chu Hoang Mau, TNU - University of Education

Abstract

Gastric carcinoma constitutes a significant worldwide health challenge, occupying the fifth position in prevalence and the fourth in mortality attributable to neoplasms. Investigations conducted in recent times underscore the steroid saponin T-17 obtained from Tupistra chinensis Baker as prospective natural substitutes, oriented toward apoptosis, a vital mechanism of programmed cellular demise intended for the eradication of compromised cells. Bcl-xl, classified as an anti-apoptotic entity, impedes apoptosis via the obstruction of pro-apoptotic element liberation from mitochondria, establishing it as an essential objective in neoplastic therapies. The current inquiry assessed the molecular pathways of T-17 functioning as an antineoplastic substance against Bcl-xl (3SPF) in human gastric malignancy through computational techniques. Molecular docking procedures indicated that T-17 displays augmented stability and improved accommodation within the 3SPF protein cavity in comparison to ABT-737. Computational ADMET assessments revealed an advantageous pharmacokinetic configuration for T-17, incorporating adequate absorption and reliable metabolic processes, devoid of apprehensions regarding AMES mutagenicity. Such observations situate T-17 as a viable principal molecule for gastric carcinoma management through the restraint of apoptosis facilitated by Bcl-xl, offering a framework for the formulation of entities exhibiting elevated safety and potency attributes directed at apoptotic cascades in oncological interventions.

Keywords

3SPF; Apoptosis; Drug-likeness; Molecular docking; Saponin T-17; Tupistra chinensis Baker

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DOI: https://doi.org/10.34238/tnu-jst.13226

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