Comprehensive Analysis of the Drug Candidate Potential of Ginkgolide J and M Derivatives Via In Silico ADMET Profiling
XXXII Symposium on Bioinformatics and Computer-Aided Drug Discovery (BCADD-2026) , Moscow, Rusya, 19 - 21 Ekim 2026, ss.80, (Özet Bildiri)
- Yayın Türü: Bildiri / Özet Bildiri
- Basıldığı Şehir: Moscow
- Basıldığı Ülke: Rusya
- Sayfa Sayıları: ss.80
- Recep Tayyip Erdoğan Üniversitesi Adresli: Evet
Özet
In this study, 20 new bioactive compound candidates derived from two important diterpene lactone skeletons of Ginkgo biloba, Ginkgolide J (J1–J10) and Ginkgolide M (M1–M10), were comprehensively investigated [1, 2] using the ADMETlab 3.0 platform [3]. Ginkgolide J and M derivatives were evaluated for physicochemical parameters, medicinal chemistry compliance, membrane permeability (Caco-2/MDCK), oral bioavailability (F50% ), plasma protein binding (PPB), cytochrome P450 (CYP) inhibition, plasma clearance (CLplasma ), elimination half-life (T1/2 ), hERG cardiotoxicity, hepatotoxicity (DILI), and ecotoxicology. As a result of the comprehensive analytical scoring, the following from the Ginkgolide M series emerged as the three most promising drug candidates: M4 (superior performance in 7 out of 8 categories), M5 (highest QED and environmental safety), and M9 (longest half-life, T1/2 = 4.044 hours, and successful clearance). The Ginkgolide J series, meanwhile, demonstrated specific advantages, particularly in intestinal absorption and metabolic profile stability.