Research Journal of Pharmacy and Technology

A comprehensive analysis and comparison of the phytochemicals present in Azadiracta indica for their potential in inhibiting MMPs, which are one of the major targets for treating cancer was carried out. Though several MMP inhibitors (MMPIs) were reported and tested, a better MMPI was not yet identified. Failure of these inhibitors in clinical trial leads to the use of nonspecific drugs as a treatment option which in turn worsens the condition by exhibiting severe side effects and poor prognosis. Structure-based molecular docking studies followed with analysis and comparison of binding affinity scores for the phytochemicals from A. indica was carried out. The resultant better scored compound was then subjected to molecular dynamic simulation to verify the energy change and its stability. This revealed N-[(5-chloro-2-pyridyl)carbamothioyl]thiophene-2-carboxamide; (4aS, 10aR)-6-hydroxy-7-(2-hydroxy-1-methyl-ethyl)-1, 1, 4a-trimethyl-3, 4, 10, 10a-tetrahydrophenanthrene-2, 9-dione; 7-hydroxy-6-methoxy-chromen-2-one and 2-ethyl-7-methyl-6, 7-dihydro-5H-cyclopenta[c]pyridin-2-ium-4-carbaldehyde as the potential MMPIs. They scored 79.874, 73.789, 66.214 and 64.211 respectively. These scores are better than the scores of commonly used anticancer drug 5-Fluorouracil and clinically tested MMPIs namely Doxycycline and Metastat respectively.