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IN SILICO MOLECULAR DOCKING STUDIES ON THE CHEMICAL CONSTITUENTS OF CLERODENDRUM PHLOMIDIS LEAF FOR ITS CYTOTOXIC POTENTIAL AGAINST LUNG CANCER MARKERS

Anu Pandit*1, N. Habeela Jainab1, S. N. Sriharsha1, Praveen P2, Sheshagiri R Dixit2

Lung cancer remains the leading cause of cancer morbidity and mortality worldwide and is the second cause of the death. In 2018, there were 234,030 newly diagnosed lung cancer patients, accounting for 13.5% of all types of malignant tumors. The vascular endothelial growth factor (VEGF) is the main mediator of angiogenesis and it contributes to cancer growth and metastasis directly targeting the tumor cells. Clerodendrum phlomidis is a shrub common in India and Sri-lanka with valuable medicinal properties. GC-MC analysis of the methanol leaf extract of C. phlomidis revealed the presence of 17 compounds. In the current study, we aimed to find out the binding effectiveness of the various chemical constituents present in the methanol extract of C. phlomidis leaf against lung cancer targets VEGFR-1 and VEGFR-2 and to identify the potent chemical moiety by in silico molecular docking studies. In silico docking studies were carried out using SYBYL package. The results indicated that the chemical constituents of C. phlomidis binds with the target VEGFR-1 and VEGFR-2 effectively with the total score value ranging from 3.0623 to 13.6396 and 0.2089 to 15.4975 respectively. Among the docked molecules compounds oleic acid eicosyl ester and DL- Alpha Tocopherol were found to have good total score value against VEGFR-1, oleic acid eicosyl ester and isopropyl linoleate were found to have good total score value against VEGFR-2. In future, designing of the chemical constituents having the pharmacophore similar to oleic acid, eicosyl ester,  DL- Alpha Tocopherol and isopropyl linoleate or their derivatives with varying substituents in different position will be a good drug for the lung cancer target VEGFR-1 and VEGFR-2.

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