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

Abortitristoside A and desrhamnosylverbanscoside: the potential COX-2 inhibitor from the leaves of Nyctanthes arbor-tristis as anti-inflammatory agents based on the in vitro assay, molecular docking and ADMET prediction

Rahul Kumar Vishwakarma, Devendra Singh Negi, and Aaysha Negi

Department of Chemistry, H.N.B. Garhwal University (A Central University), Srinagar Garhwal, India

E-mail: rahulkvishwkarma@gmail.com

Received: 14 October 2022  Accepted: 18 January 2023

Abstract:

The plant Nyctanthes arbor-tristis belongs to the genus Nyctanthes (Oleaceae family) which is used in the treatment of many diseases like diabetes, cancer, inflammation, intestinal problem and tuberculosis in many countries of Asia. In this analysis, we have investigated the anti-inflammatory activity of various extracts of leaves of Nyctanthes arbor-tristis by the in vitro method as the cyclooxygenase inhibitory potential. The reported phytochemical constituent of the plant was in silico screened to find the cyclooxygenase inhibitory potential by molecular docking method. The molecular docking study of pre-isolated phytochemicals from the leaves of plants shows that compounds possess a great inhibition potential against COX-1 and COX-2 therefore, an in vitro comparative study is required to conclude the selective and potential COX-2 inhibitor for the development of new anti-inflammatory drug without causing any gastrointestinal ulcer. Here, we deliver a new strategy to design a selective COX-2 inhibitor from the plant origin natural compound by using molecular docking technique and in vitro screening of plant extract. In the other part of the paper, abortitristoside A (1) and abortitristoside B (2) were isolated from the leaves part of the plant. The isolated compound possesses good activity against COX-2 and COX-1 (IC₅₀ value 7.91–8.00 μM against COX-2) which is also established by structure–activity relationship analysis.

Keywords: Nyctanthes arbor-tristis; COX-1/2 inhibitor; Molecular docking; Phytochemistry

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-023-02686-7

Chemical Papers 77 (6) 3035–3049 (2023)