ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Antioxidant activity and α-glucosidase inhibitability of Distichochlamys citrea M.F. Newman rhizome fractionated extracts: in vitro and in silico screenings

Tran Van Chen, To Dao Cuong, Phan Tu Quy, Thanh Q. Bui, Le Van Tuan, Nguyen Van Hue, Nguyen Thanh Triet, Duc Viet Ho, Nguyen Chi Bao, and Nguyen Thi Ai Nhung

Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City, Vietnam

E-mail: nguyenthanhtriet1702@ump.edu.vn

Received: 24 February 2022  Accepted: 9 May 2022

Abstract:

Distichochlamys citrea M.F. Newman (commonly known as “Black Ginger”) is an endemic plant to Vietnam and has been extensively exploited by folk medication for treatments of infection-related diseases and diabetes. In this work, its rhizomes were subjected to fractionated extraction, phytochemical examination, evaluation of antioxidant effect by DDPH free radical neutralization, and inhibitory activity toward α-glucosidase. The compositional components were subjected to in silico screening, including density functional theory calculation, molecular docking simulation, physicochemical analysis, and pharmacokinetic regression. In the trials, EtOAc fraction is found as the bioactive part of most effectiveness, regarding both antioxidant effect (IC₅₀ = 90.27 µg mL⁻¹) and α-glucosidase inhibitory activity (IC₅₀ = 115.75 μg mL⁻¹). Chemical determination reveals there are 13 components of its composition. DFT-based calculations find no abnormal constraints in their structures. Docking-based simulation provides order of inhibitory effectiveness: 3-P53341 > 12-P53341 > 7-P53341 > 4-P53341 > 11-P53341 > 10-P53341. QSARIS-based investigations implicate their biocompatibility. ADMET-based regressions indicate that all candidates are generally safe for medicinal applications. The findings would contribute to the basis for further studies on the chemical compositions of Distichochlamys citrea and their biological activities.

Keywords: Distichochlamys citrea; Antioxidant; α-glucosidase enzyme; Molecular docking simulation

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-022-02273-2

Chemical Papers 76 (9) 5655–5675 (2022)