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Cell Journal، جلد ۱۹، شماره ۱، صفحات ۶۵-۸۳
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عنوان انگلیسی Micro-Environmental Signature of The Interactions between Druggable Target Protein, Dipeptidyl Peptidase-IV, and Anti-Diabetic Drugs
چکیده انگلیسی مقاله Objective: Druggability of a target protein depends on the interacting micro-environment between the target protein and drugs. Therefore, a precise knowledge of the interacting micro-environment between the target protein and drugs is requisite for drug discovery process. To understand such micro-environment, we performed in silico interaction analysis between a human target protein, Dipeptidyl Peptidase-IV (DPP-4), and three anti-diabetic drugs (saxagliptin, linagliptin and vildagliptin). Materials and methods: During the theoretical and bioinformatics analysis of micro-environmental properties, we performed drug-likeness study, protein active site predictions, docking analysis and residual interactions with the protein-drug interface. Micro-environmental landscape properties were evaluated through various parameters such as binding energy, intermolecular energy, electrostatic energy, van der Waals'+H-bond+dissolve energy (EVHD) and ligand efficiency (LE) using different in silico methods. For this study, we have used several servers and software, such as Molsoft prediction server, CASTp server, AutoDock software and LIGPLOT server. Results: Through micro-environmental study, highest log P value was observed for linagliptin (1.07). Lowest binding energy was also observed for linagliptin with DPP-4 in the binding plot. We also identified the number of H-bonds and residues involved in the hydrophobic interactions between the DPP-4 and the anti-diabetic drugs. During interaction, two H-bonds and nine residues, two H-bonds and eleven residues as well as four H-bonds and nine residues were found between the saxagliptin, linagliptin as well as vildagliptin cases and DPP-4, respectively. Conclusion: Our in silico data obtained for drug-target interactions and micro-environmental signature demonstrates linagliptin as the most stable interacting drug among the tested anti-diabetic medicines.
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نویسندگان مقاله chiranjib chakraborty | chiranjib chakraborty


bidyut mallick | bidyut mallick


اشیش ranjan شارما | ashish ranjan sharma


garima شارما | garima sharma


supriya jagga | supriya jagga


c ژورژ priya doss | c george priya doss


ju suk نام | ju suk nam


سنگ soo lee | sang soo lee


نشانی اینترنتی http://celljournal.org/journal/article/abstract/4865
فایل مقاله اشکال در دسترسی به فایل - ./files/site1/rds_journals/16/article-16-367033.pdf
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