In Silico Molecular Docking Studies on the Chemical Constituents of Clerodendrum phlomidis for its Cytotoxic Potential against Breast Cancer Markers
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Despite considerable efforts, cancer still remains an aggressive killer worldwide. Indian Council of Medical Research reports that India is likely to have over 17.3 lakh new cases of cancer and over 8.8 lakh deaths due to the disease by 2020 with cancers of breast, lung and cervix topping the list. During the last decade, novel synthetic chemotherapeutic agents currently in use clinically have not succeeded in fulfilling expectations despite the considerable cost of their development. Natural products have received increasing attention over the past 30 years for their potential as novel cancer preventive and therapeutic agents. Plant extracts in future may provide more effective medicines than the synthetic drugs and this study helps to design and develop novel drug for breast cancer. Clerodendrum phlomidis is a shrub common in India and Sri Lanka with valuable medicinal properties. Molecular docking plays an important role in the rational drug designing and discovery. Main application of molecular docking lies in structure-based virtual screening for identification of new active compounds towards a particular target protein, in which it has produced a number of success stories. In present study, we aimed to investigate the chemotherapeutic potential of chemical constituents identified from the methanol extract of Clerodendrum phlomidis leaf with the motive of developing in silico protocol against breast cancer markers ErbB2 Receptor, BRCA1 Protein, Human cyclooxgenase-2, Human 5-lipoxygenase and 15hydroxyprostaglandin dehydrogenase. In silico docking studies were carried out using Schrodinger software, based on the GLIDE. The results showed that most of the chemical constituents of Clerodendrum phlomidis binds with the enzyme of Human Cyclooxgenase-2 (PDB: 1V0X) and 15-hydroxyprostaglandin dehydrogenase (PDB: 2GDZ) effectively with the docking score using GLIDE varying between-3.93 Kcal/mol to-9.58 Kcal/mol and-3.63 Kcal/mol to-9.99 Kcal/mol respectively. Among the docked molecules compounds 3, 6, 7trihydroxy-2-(3-methoxyphenyl)-4H-chromen-4-one, 1-(2, 4, 5-trihydroxyphenyl)-1-butanone, Isopropyl Linoleate and Ethyl linoleate was found to be more potent when compared to the other molecules.
Natural products, methanol extract, GC-MS study, ligands, Glide score, binding interactions.