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All Journal Journal of Tropical Life Science : International Journal of Theoretical, Experimental, and Applied Life Sciences
Muhammad Hanafi
Department of Medical Chemistry, Faculty of Medicine, University of Indonesia
Agriculture, Biological Sciences & Forestry Environmental Science

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In Silico Screening and Designing Synthesis of Cinchona Alkaloids Derivatives as Potential Anticancer Muhammad Hanafi; Rosmalena Rosmalena; Vivitri Dewi Prasasty; Linar Zalinar Udin; Gian Primahana
Journal of Tropical Life Science Vol. 7 No. 2 (2017)
Publisher : Journal of Tropical Life Science

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.11594/jtls.07.02.06

Abstract

P-glycoprotein (P-gp) resistance in cancer cells decreases intracellular accumulation of various anticancer drugs. This multidrug resistance (MDR) protein can be modulated by a number of non-cytotoxic drugs. We have screened 30 chincona alkaloids derivatives as a potent P-gp inhibitor agent in silico. Hereby, we report the highest potential inhibitions of P-gp is Cinchonidine isobutanoate through molecular docking approach. with affinity energy -8.6 kcal/mol and inhibition constant, Ki is 4.89 x 10-7 M. Cinchonidine isobutanoate is also known has molecular weight below 500, Log P value 3.5, which is indicated violation free of Lipinski`s rule of five. Thus, Cinchonidine isobutanoate is the most potent compound as anticancer compare to other Cinchona alkaloids. Ultimately, we design Cinchonidine isobutanoate for further lead synthesis by using DBSA, act as a combined Brønsted acid-surfactant-catalyst (BASC) to obtain high concentration of organic product by forming micellar aggregates which is very powerful catalytic application in water environment.
Co-Authors Gian Primahana Linar Zalinar Udin Rosmalena Rosmalena Vivitri Dewi Prasasty