Ligand Based Docking Studies of Genus Jatropha against Human Breast Cancer Protein BRCA1 (#220)
Background: Breast cancer is a genetic disease. It is one of the most common malignant disease especially affecting women. Mostly occur form in hereditary and sporadic. BRCA1 is a tumour suppressor gene. It was first identified breast cancer susceptibility gene. Germ line mutation, genomic rearrangement in human BRCA1 gene can case 80% of inherited breast cancer. BRCA1 gene play an important role in cell cycle control, apoptosis, maintaining genomic stability, DNA damage, DNA double strand break, protein ubiquitination, transcriptional regulation, chromatin modeling, cell differentiation, cell spreading and mobility. Germ line mutation occurs in human BRCA1. After that the normal function of BRCA1 was barricaded (or) over expressed can leads to develop breast cancer. The aim of this study we have developed breast cancer drug from Genus Jatropha herbal plant and ten commercially available compound for breast cancer as a reference compound for molecular docking studies against human breast cancer protein BRCA1 by using Schrodinger suite. Results: From the docking results the Glide score, Glide energy, No. of H2 bonds were analyzed among the Genus Jatropha compounds eight of them Multifidol, Cleomiscosin A, 12-Deoxy-16-hydroxyphorbol, 16-Hydroxyphorbol, Fraxetin, (2α,13α,14β,20s)-2,24,25-Trihydroxylanost-7-en-3-one,3β,14α-Hydroxypimara-7,9(11),15-triene-12-one,Multifidol glucoside are better Glide score, Glide energy against human breast cancer protein BRCA1. When compare to the commercially available breast cancer drug compounds. The ADME (or) pharmacokinetics properties were carried out for best eight Genus Jatropha compounds. These compounds are under acceptable range with predicted ADME (or) pharmacokinetics properties. Conclusion: From the In silico docking studies we conclude the following Genus Jatropha compounds Multifidol, Cleomiscosin A, 12-Deoxy-16-hydroxyphorbol, 16-Hydroxyphorbol, Fraxetin, (2α,13α,14β,20s)-2,24,25-Trihydroxylanost-7-en-3-one,3β,14α-Hydroxypimara-7,9(11),15-triene-12-one, Multifidol glucoside is a best drug for breast cancer and inhibit over expression of BRCA1 in human.
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