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Arvind K.,Sri Sathya Sai Institute of Higher Learning | Anand Solomon K.,Sankar Foundation Research Institute | Rajan S.S.,Sri Sathya Sai Institute of Higher Learning
Letters in Drug Design and Discovery | Year: 2013

Quantitative Structure Activity Relationship (QSAR) studies using CoMFA and CPSA parameters were carried out on tetranortriterpenoids exhibiting diverse antifeedant activity to obtain models with high predictive ability. Satisfactory results with good statistical parameters were obtained from both methods. CoMFA gave a reasonably better predictive model with a cross-validated r2 value of 0.654 and a conventional r2 value of 0.953 for all compounds; however the analysis with CPSA parameters yielded better results only when the compounds were analyzed as individual classes based on their geometry. Single equation involving the chosen descriptors, based on their r2 values, for each class of compounds was calculated and a correlation was drawn between the experimental and calculated values, corroborated by good statistical parameters. The enhancement in the antifeedant activity of the photo products and the reduction in the activity of the microwave modified compounds are well brought out from the above studies. The present analysis reveals that better prediction models using CPSA parameters can be obtained by class wise analysis of the compounds. © 2013 Bentham Science Publishers. Source


Sai Madhukar S.,Karolinska Institute of Medical science | Solomon A.,Sankar Foundation Research Institute | Das V.,Victoria University of Wellington | Anil Kumar K.,Tata Chemicals Ltd | Krupanidhi S.,Vignan University
Current Trends in Biotechnology and Pharmacy | Year: 2013

β-secretase is regarded as one of the best characterized targets for Alzheimer's disease therapy. β-secretase 1 protease plays an important role in cleaving amyloid precursor protein and further the formation of pathogenic β-amyloid plaques in the brain, thereby causing Alzheimer's disease. The present work reports the docking studies of a series of analogues based derivatives of phenyl-piperazine, cyclic urea, N-phenyl-1-arylamide and Nphenylbenzenesulfonamide. The structure of âsecretase 1 complexed with a ligand, 2-amino- 6-propylpyrimidin-4(3H)-one was retrieved from Protein Data Bank and used in the present study. All the derivatives and clinically used drugs for Alzheimer's disease, such as, tacrine, razadyne, exelon and aricept were energy minimized and docked with the receptor. The docked positions of all derivatives were compared with tacrine as the standard drug. Four of the derivatives showed better docking score and identical hydrogen bonds with that of tacrine. Source


Arvind K.,Sri Sathya Sai Institute of Higher Learning | Solomon K.A.,Sankar Foundation Research Institute | Rajan S.S.,Sri Sathya Sai Institute of Higher Learning
Medicinal Chemistry Research | Year: 2014

A series of 36 diclofenac analogues were analyzed for structure-activity relationship using CoMFA and CoMSIA. The CoMFA-based equation gave q2 = 0.625 and r2 = 0.973 compared to q2 = 0.773 and r 2 = 0.959 for CoMSIA. The CoMSIA and CoMFA contours were analyzed and the structural features contributing to the enhancement of activity were identified. Based on the results obtained from these analysis two compounds were designed which show enhancement in activity compared to the parent compound. The new leads are predicted to be non-toxic through computational methods. © Springer Science+Business Media 2013. Source


Jaggavarapu S.R.,Sankar Foundation Research Institute | Kamalakaran A.S.,Sankar Foundation Research Institute | Gayatri G.,Indian Institute of Chemical Technology | Shukla M.,Indian Institute of Science | And 2 more authors.
Tetrahedron | Year: 2013

An efficient synthesis of novel chromeno-2,6,9-trioxabicyclo-[3.3.1] nonadienes (CTOBN) scaffolds was achieved by mild base mediated reaction of 4-chloro-3-formylcoumarin and o-hydroxyacetophenones. The structure of the product was confirmed by X-ray analysis and the proposed mechanism was validated computationally at B3LYP/6-31G(d) level. © 2013 Elsevier Ltd. All rights reserved. Source


Jaggavarapu S.R.,Sankar Foundation Research Institute | Kamalakaran A.S.,Sankar Foundation Research Institute | Nanubolu J.B.,Indian Institute of Chemical Technology | Jalli V.P.,Sankar Foundation Research Institute | And 2 more authors.
Tetrahedron Letters | Year: 2014

Efficient and facile synthesis of 7H-benzopyrano[3,2-c]coumarins has been achieved by mild base promoted reaction of 4-chloro-3-formylcoumarin with diversely functionalized resorcinols. All the products were obtained as pure precipitates from the reaction mixture and the structure of the product was confirmed by X-ray analysis. © 2014 Elsevier Ltd. All rights reserved. Source

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