Isolation, characterisation, anticancer and anti-oxidant activities of 2-methoxy mucic acid from Rhizophora apiculata: an in vitro and in silico studies

The main objective of the present study is to isolate and characterise the novel bioactive molecule, 2-methoxy mucic acid (4) from Rhizophora apiculate Blume under the Rhizophoraceae family. In this study, the 2-methoxy mucic acid (4) was isolated for the first time from the methanolic extract of the leaves of R. apiculata. Anticancer activity of 2-methoxy mucic acid (4) was evaluated against HeLa and MDA-MB-231 cancer cell lines and they displayed promising activity with IC50 values of 22.88283 +/- 0.72 mu g/ml in HeLa and 2.91925 +/- 0.52 mu g/ml in the case of MDA-MB-231, respectively. Furthermore, the antioxidant property of 2-methoxy mucic acid (4) was found to be (IC50) 21.361 +/- 0.41 mu g/ml. Apart from in vitro studies, we also performed extensive in silico studies (molecular docking and molecular dynamics simulation) on four critical antiapoptotic Bcl-2 family members (Bcl-2, Bcl-w, Bcl-xL and Bcl-B) towards 2-methoxy mucic acid (4). The results revealed that this molecule showed higher binding affinity towards Bcl-B protein (Delta G = -5.8 kcal/mol) and the structural stability of this protein was significantly improved upon binding of this molecule. The present study affords vital insights into the importance of 2-methoxy mucic acid (4) from R. apiculata. Furthermore, it opens the therapeutic route for the discovery of anticancer drugs.

Automated summary

This study isolated and characterized a novel bioactive molecule, 2-methoxy mucic acid, from the leaves of Rhizophora apiculate Blume. The molecule exhibited promising anticancer activity against HeLa and MDA-MB-231 cancer cell lines, as well as antioxidant activity. In addition, it showed high binding affinity towards the Bcl-B protein and improved its structural stability. This research provides important insights into the significance of 2-methoxy mucic acid and opens up possibilities for the development of anticancer drugs.