Comparative analysis between the protein mcp-1 and neurotrophins involved in alopecia areata

Alopecia Areata is an autoimmune disease. It is an unpredictable disorder which can occur to a person of any age, it is commonly found in children and it also occurs in animals besides human beings. The two proteins are found to be involved in Alopecia Areata i.e. PDB ID 1SG1 of Neurotrophins family and PDB ID 1DOK of MCP-1 protein. Neurotrophins are the group of proteins, experimental data suggests that they may regulate cyclic activity of hair follicle and MCP-1 proteins are found to be present around the area having Alopecia Areata, as known from literature it increase the rate of hair follicle shedding by promoting more T-lymphocytes towards the point of growth of hair follicle and a comparison is being done between the two PDB ID 1SG1 of Neurotrophins family and 1DOK of protein MCP-1, along with the comparison between the various zinc analogs on basis of 99%, 95%, 90% similarity, for best docking results with both the protein’s PDB ID’s, for predicting a zinc analog which can be identified under the category of becoming a potential drug candidate in future. The best moldock scores were for zinc analog ZINC ID 22052012 for Biotin is -183.662 Kcal/mol, ZINC ID 13475552 for Capsaicin is -190.116 Kcal/mol and ZINC ID 09222049 for Epicatechin-3-gallate is -196.679 Kcal/mol. The two parameters for toxicity properties i.e. Oral rat LD50 and Mutagenicity were calculated, the Oral rat LD50 values for Biotin, Capsaicin and Epicatechin-3-gallate were 895.76, 3864.96 and 2178.79 mg/kg and the Mutagenicity values for Biotin, Capsaicin and Epicatechin-3-gallate were 0.17, 0.19 and 0.77 respectively. Thus finally the selected Zinc Analogs ZINC ID 22052012, ZINC ID 13475552, ZINC ID 09222049 is for three of the natural ligands i.e. Biotin, Capsaicin, Epicatechin-3-gallate respectively.