Molecular modeling and docking studies of β-isoepoxyestafiate: New perspectives on the search for anti-neoplastic agents
Makhmutova A.S. Bazarbay S.A. Turdybekov K.M. Turdybekov D.M.
April 2026Sami Publishing Company
Journal of Medicinal and Pharmaceutical Chemistry Research
2026#8Issue 4877 - 887 pp.
β-isoepoxyestafiatin belongs to a class of sesquiterpene lactones containing a lactone ring, which contributes to a wide range of biological activities. The study aimed to investigate the geometric and energetic characteristics of this molecule, as well as its potential biological activity. The quantum-chemical study was conducted using density functional theory (DFT) with the three-parameter Becke–Lee–Yang–Parr (B3LYP) exchange-correlation functional and the 6-31G* basis. The geometric and energetic parameters of the molecule were determined, along with the localization of the frontier molecular orbitals. Prediction of biological activity using the PASS online tool indicated that the studied molecule likely exhibits antineoplastic activity (Pa 0.988). According to molecular docking results obtained using the Schrödinger software package, the membrane protein σ1 (PDB ID: 6DJZ) and cytochrome P450 19A1 (PDB ID: 3S7S) may serve as biological targets for this compound. The results may serve as a basis for further experimental validation of the therapeutic potential of β-isoepoxyestafiatin.
B3LYP , biological activity , DFT , Epoxyestafiatin , molecular docking , quantum chemical calculations , аnti-neoplastic
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Karaganda Medical University, Karaganda, 100000, Kazakhstan
Karaganda Buketov University, Karaganda, 100024, Kazakhstan
Abylkas Saginov Karaganda Technical University, Karaganda, 100027, Kazakhstan
Karaganda Medical University
Karaganda Buketov University
Abylkas Saginov Karaganda Technical University
10 лет помогаем публиковать статьи Международный издатель
Книга Публикация научной статьи Волощук 2026 Book Publication of a scientific article 2026