Genome wide analysis and comparative docking studies of new diaryl furan derivatives against human cyclooxygenase-2, lipoxygenase, thromboxane synthase and prostacyclin synthase enzymes involved in inflammatory pathway

Yellow fever is among one of the most lethal viral diseases for which approved antiviral therapies were yet to be discovered. Herein, functional assignment of complete YFV proteome was done through support vector machine. Major envelope (E) protein that mediates entry of YFV into host cell was selected as a potent molecular target. Three dimensional structure of the molecular target was predicted using Modeller9v7. The model was optimized in Maestro9.0 applying OPLS AA force field and was evaluated using PROCHECK, ProSA, ProQ and Profile 3D. The BOG pocket residues Val48, Glu197, Thr200, Ile204, Thr265, Thr268 and Gly278 were located in YFV E protein using SiteMap2.3. More than one million compounds of Ligandinfo Meta database were explored using a computational virtual screening protocol targeting BOG pocket of the E protein. Finally, ten top ranked lead molecules with strong binding affinity to BOG pocket of YFV E protein were identified based on XP Gscore. Drug likeliness and comparative bioactivity analysis for these leads using QikProp3.2 had shown that these molecules would have the potential to act as better drug. Thus, the 10 lead molecules suggested in the present study would be of interest as promising starting point for designing antiviral compound against yellow fever.

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Synthesis of new ibuprofen derivatives with their in silico and in vitro cyclooxygenase-2 inhibitions

Hızlıateş

Alyürük

Gocmenturk

et al. 2014

Bioorganic Chemistry

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Genome wide analysis and comparative docking studies of new diaryl furan derivatives against human cyclooxygenase-2, lipoxygenase, thromboxane synthase and prostacyclin synthase enzymes involved in inflammatory pathway

Cited by 7 publications

References 52 publications

Synthesis, antitubercular and antifungal activities of heteroaryl-substituted oxiranes derived from Baylis–Hillman adducts

Synthesis, antitubercular and antifungal activities of heteroaryl-substituted oxiranes derived from Baylis–Hillman adducts

Docking studies towards exploring antiviral compounds against envelope protein of yellow fever virus

Synthesis of new ibuprofen derivatives with their in silico and in vitro cyclooxygenase-2 inhibitions

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