Pharmacophore-Based Virtual Screening Toward the Discovery of Novel Antioxidant Compounds from Alkaloids in Honey Products
Taufik Muhammad Fakih1, Dwi Syah Fitra Ramadhan2, Arfan3, Aden Dhana Rizkita4

1 Department of Pharmacy, Faculty of Mathematics and Natural Sciences, Universitas Islam Bandung
2 Department of Pharmacy, Poltekkes Kemenkes Makassar
3 Faculty of Pharmacy, Universitas Halu Oleo
4 Department of Pharmacy, STIKes Bogor Husada

Abstract

Development of a pharmacophore-based virtual screening method that can be used to find active compounds or compounds that hit as antioxidants with similar 3D structural properties. The secondary metabolites of the alkaloid group in honey are known to have antioxidant activity, but the activity of their isolates from this group is not known with certainty. Therefore, this study was conducted by utilizing a pharmacophore-based virtual screening method to find the most active antioxidant compounds from the alkaloid group contained in honey. The materials used to make the pharmacophore model are fangchicoline, cepharantine, and vindoline compounds which are alkaloid groups reported to have high antioxidant activity, and the test compounds used are 24 alkaloid compounds reported to be contained in honey. The three active compounds were used to make pharmacophores, starting with flexible alignment through the MOE2014 application, then the pharmacophore mode was made using the PCH_ALL method. The selected features are 4 features that have a value of 100%, including 1 hydrophobic, 2 hydrogen bond acceptors, and 1 aromatic. Then this feature is used to filter out the alkaloid compounds contained in honey by utilizing the Pharmitt webserver. From the results of the analysis, it was found that 2 compounds that hit the pharmacophore features, namely Chelerythrine and Sanguinarine compounds with RMSD were 0.891 A and 0.894 A, respectively.

Keywords: Honey Products, Alkaloid Compounds, Virtual Screening, Pharmacophore-Based, Computational Approach

Topic: Computer Science