title: Application quantum and physico chemical molecular descriptors utilizing principal components to study mode of anticoagulant activity of pyridyl chromen-2-one derivatives.
abstract: Factors II, V, VII and Xa have materialized as a key enzymes for the intervention of blood coagulation cascade and for the development of new anti thrombotic agents. The combined density functional quantum mechanical/molecular mechanical (QM/MM) approach has been used to access inhibition of prothrombin and thrombin production. The biological activities of coumarin derivatives as clotting factor inhibitors was quantitatively analyzed in terms of physicochemical parameters utilizing the principal component analysis. Structural requirements for maximal potency were derived from the results of a quantitative structure activity relationship analysis.
authors.affiliation: Department of Pharmaceutical Chemistry, Bharati Vidyapeeth College of Pharmacy, Near Chitranagri, Kolhapur, MS, India. manish_bhatia13@yahoo.co.in
authors.forename: M S
authors.initials: MS
authors.lastname: Bhatia
authors.forename: K B
authors.initials: KB
authors.lastname: Ingale
authors.forename: P B
authors.initials: PB
authors.lastname: Choudhari
authors.forename: N M
authors.initials: NM
authors.lastname: Bhatia
authors.forename: R L
authors.initials: RL
authors.lastname: Sawant
mesh_terms: D000925:Anticoagulants / Q000737:chemistry* / Q000494:pharmacology*; D055598:Chemical Phenomena; D003374:Coumarins / Q000737:chemistry* / Q000494:pharmacology*; D016002:Discriminant Analysis; D008956:Models, Chemical; D025341:Principal Component Analysis; D011516:Prothrombin / Q000037:antagonists & inhibitors / Q000096:biosynthesis / Q000378:metabolism; D011517:Prothrombin Time; D021281:Quantitative Structure-Activity Relationship; D011789:Quantum Theory; D013917:Thrombin / Q000037:antagonists & inhibitors / Q000096:biosynthesis / Q000737:chemistry
chemical_list: D000925:Anticoagulants; D003374:Coumarins; D011516:Prothrombin; D013917:Thrombin