title: Modeling and informatics in designing anti-diabetic agents.
abstract: Diabetes mellitus is a chronic metabolic disorder, characterized by glucose overproduction and glucose underutilization. Current therapy for T2DM includes drugs, like metformin, glitazones, sulphonyl ureas, etc. Extensive research has been carried out world wide on molecular targets for T2DM like PPARgamma, PTP1B, DPP-IV, GSK-3, cannabinoid receptor, fructose-bisphosphatases, beta3 adrenoceptor, etc. in the development of newer anti-diabetic agents. These therapeutic targets are quite important and most of them are suitable for in silico analysis. Hence, many molecular modeling and informatics studies like, molecular docking, pharmacophore mapping, 3D-QSAR, virtual screening, quantum chemical studies, and pharmacoinformatics like bioinformatics and chemoinformatics studies have been performed on the drugs/leads/targets associated with T2DM. Several of these in silico efforts are exemplary studies; the methodologies adopted in these studies can be emulated in many other therapeutic areas. A review of the rational approaches reported in designing anti-diabetic agents is presented in this article.
authors.affiliation: Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research, S.A.S. Nagar (Mohali)-160 062, Punjab, India. pvbharatam@niper.ac.in
authors.forename: P V
authors.initials: PV
authors.lastname: Bharatam
authors.forename: D S
authors.initials: DS
authors.lastname: Patel
authors.forename: L
authors.initials: L
authors.lastname: Adane
authors.forename: A
authors.initials: A
authors.lastname: Mittal
authors.forename: S
authors.initials: S
authors.lastname: Sundriyal
mesh_terms: D058667:Adrenergic beta-3 Receptor Agonists; D000318:Adrenergic beta-Agonists / Q000737:chemistry* / Q000378:metabolism / Q000494:pharmacology; D000818:Animals; D003198:Computer Simulation; D017076:Computer-Aided Design; D018819:Dipeptidyl Peptidase 4 / Q000737:chemistry; D054873:Dipeptidyl-Peptidase IV Inhibitors; D015195:Drug Design; D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000378:metabolism / Q000494:pharmacology; D052216:Glucagon-Like Peptide 1 / Q000737:chemistry; D005952:Glucose-6-Phosphatase / Q000037:antagonists & inhibitors / Q000737:chemistry; D024981:Glycogen Phosphorylase / Q000037:antagonists & inhibitors / Q000737:chemistry; D006801:Humans; D007004:Hypoglycemic Agents / Q000737:chemistry* / Q000378:metabolism / Q000494:pharmacology; D021621:Imaging, Three-Dimensional; D008958:Models, Molecular; D015394:Molecular Structure; D011487:Protein Conformation; D017346:Protein Serine-Threonine Kinases / Q000037:antagonists & inhibitors / Q000737:chemistry; D054562:Protein Tyrosine Phosphatase, Non-Receptor Type 1 / Q000037:antagonists & inhibitors / Q000737:chemistry; D011506:Proteins / Q000737:chemistry* / Q000378:metabolism; D000081382:Pyruvate Dehydrogenase Acetyl-Transferring Kinase; D021281:Quantitative Structure-Activity Relationship; D043884:Receptor, Cannabinoid, CB1 / Q000037:antagonists & inhibitors / Q000737:chemistry; D022702:Receptors, Adrenergic, beta-3 / Q000737:chemistry; D013678:Technology, Pharmaceutical / Q000379:methods*; D014584:User-Computer Interface
chemical_list: D058667:Adrenergic beta-3 Receptor Agonists; D000318:Adrenergic beta-Agonists; D054873:Dipeptidyl-Peptidase IV Inhibitors; D004791:Enzyme Inhibitors; D007004:Hypoglycemic Agents; D011506:Proteins; D000081382:Pyruvate Dehydrogenase Acetyl-Transferring Kinase; D043884:Receptor, Cannabinoid, CB1; D022702:Receptors, Adrenergic, beta-3; D052216:Glucagon-Like Peptide 1; D024981:Glycogen Phosphorylase; D017346:Protein Serine-Threonine Kinases; D054562:Protein Tyrosine Phosphatase, Non-Receptor Type 1; D005952:Glucose-6-Phosphatase; D018819:Dipeptidyl Peptidase 4