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ABSTRACT
The anticancer activity of secondary metabolites identified from the medicinal plant Plumbago zeylanica was studied using In silico analysis to interpret the inhibitory activity of Matrix metalloproteinases (PDB ID: 3C7X). Polymorphism in Matrix metalloproteinases (MMPs) has been linked to different neoplaplasias, including oral squamous cell carcinoma (OSCC). Docking effect of the 14 secondary metabolites identified from Plumbago zeylanica with receptors was explored. Among the 14 secondary metabolites studied, five of them (Tetradecanal, Sulfurous acid 2-ethylhexyl isohexyl ester, 7, 9 -Di-tert-butyl-1-oxaspiro(4, 5)deca, 1-Fluorononane, Nonadecanol) bind to protein receptors effectively. This was proved by computational modeling based on highest docking score and hydrogen bond interaction.
KEYWORDS: Tetradecanal, Sulfurous acid 2-ethylhexyl iso hexyl ester, 7, 9 -Di-tert-butyl-1-oxaspiro (4, 5) deca, 1-Fluorononane, Nonadecanol, OSCC and metalloproteinases.
INTRODUCTION:
Use of medicinal plants in allopathy and herbal medicine is in great demand due to increased success in validating the safety and efficacy of herbal remedies, the interest shown by drug companies in isolating useful compounds from plants; search for new drugs for treatment of serious and drug-resistant diseases; marketing strategies by the companies dealing in herbal medicine.
Plumbago zeylanica is one of the important medicinal plant in China and other Asian countries used for the treatment of rheumatoid arthritis, cancer, dysmenorrhea and contusion of extremities1. The phytochemical screening of Plumbago zeylanica confirmed the existence of various bioactive compounds such as linoleic acid, palmitic acid, plumbagin, nonylnonanoate, lupeol acetate, stigmasterol acetate, lupanone, friedelinol stigmasterol, sitosterone.
Plumbagin is a stable naphtha quinine, which exhibit anticancer2,3, Insecticidal and antimutagenic activity4, antifertile5, antimicrobial activity6 and leishmanicidal activity7.
Aberrant activation of intracellular signaling pathways induces malignant properties of a healthy cells in humans. Gene expression profiling and the differentially expressed genes were targeted for therapeutic purposes8. Oral squamous cell carcinoma (OSCC) is the widespread malignant cancer in the oral cavity9. Matrix metalloproteinases (MMPs) were a group of enzymes, which are involved in the breakdown of extracellular matrix protein during the time of organogenesis, growth and normal tissue replacement. Polymorphic property of proteinases is one of the main highlights OSCC. The activity of MMPs in adult tissues is quite low, but its activity is increased in several pathological conditions such as inflammatory diseases, tumor growth and metastasis10. MMPs is major enzymes that play a role...