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Gahtori P.,Uttarakhand Technical University | Pandey R.,Uttarakhand Technical University | Kumar V.,Uttarakhand Technical University | Ghosh S.K.,Dibrugarh University | And 6 more authors.
Journal of Chemometrics | Year: 2016

The front-line antimalarial drugs, for example, chloroquine, mefloquine, sulfadoxine, pyrimethamine, atovaquone, and artemether, are often failing because of the worldwide spread of drug-resistant parasites. There has been significant recent interest in virtual screening to drive innovative drug discovery and to combat resistance efforts for a wide range of diseases. In fact, virtual screening has become the “gold standard” for major pharmaceutical industries and some university groups. Therefore, we present herein a structure-based LibDock/CHARMM modeling and a set of appropriate scoring function evaluation criteria: correlation, consensus score, correlation-based score, generally applicable replacement for root-mean-square deviation using a training set of 38 phenylthiazolyl-1,3,5-triazines from our previous reports and followed by a ligand-based model to identify molecular features like hydrogen-bond acceptor, hydrogen-bond donor, hydrophobicity, and ring aromatic (RA) using Catalyst HipHop/HypoGen module. Next, TOPKAT module was applied to predict ADME-Tox properties. The combined structure/ligand-based approaches inadvertently arrived at a conserved Arg122 binding site from reliable LigScore1_dreiding top scoring function and are subsequently attributed to reserve important interactions and combat mutational drug resistance. The best pharmacophore model suggested that 1 hydrogen-bond acceptor, 2 hydrophobicities, and 1 ring aromatic feature with good sensitivity at 0.50, specificity at 0.66, enrichment at 1.60, and accuracy at 0.50. Finally, good pharmacokinetics, metabolic stability, and toxicity endpoints were predicted in the comparison of proguanil and cycloguanil. These druggability insights are useful for researchers to deliver more effective, safer, both wild-type and resistance-compromised, and more economical dihydrofolate reductase inhibitors in the near future. Copyright © 2016 John Wiley & Sons, Ltd.


Dutta P.,Regional Medical Research Center Region | Khan S.A.,Regional Medical Research Center Region | Khan A.M.,Regional Medical Research Center Region | Sharma C.K.,Regional Medical Research Center Region | Mahanta J.,Regional Medical Research Center Region
Journal of the American Mosquito Control Association | Year: 2010

A mosquito faunistic survey conducted during 19992005 in 7 different states of the northeastern (NE) region of India revealed that the region is very rich in mosquito fauna, particularly of the genus Aedes. From the present survey and earlier published reports, a total of 48 species of Aedes and a related genus Verrallina were recorded. The state of Assam contributed the highest number of species compared to the other 6 states, namely Arunachal Pradesh, Manipur, Meghalaya, Mizoram, Nagaland, and Tripura. Larvae of 46 species were collected from 16 different habitats and for some species the habitats were species specific. The known dengue vectors, Aedes aegypti and Ae. albopictus, were recorded from all 7 states, although Ae. aegypti was not known earlier from Mizoram, Nagaland, and Tripura states. Aedes albotaeniatus was a new addition to the Aedes fauna of the region. © 2010 by The American Mosquito Control Association, Inc.


PubMed | Regional Medical Research Center Region
Type: Journal Article | Journal: Journal of the American Mosquito Control Association | Year: 2010

A mosquito faunistic survey conducted during 1999-2005 in 7 different states of the northeastern (NE) region of India revealed that the region is very rich in mosquito fauna, particularly of the genus Aedes. From the present survey and earlier published reports, a total of 48 species of Aedes and a related genus Verrallina were recorded. The state of Assam contributed the highest number of species compared to the other 6 states, namely Arunachal Pradesh, Manipur, Meghalaya, Mizoram, Nagaland, and Tripura. Larvae of 46 species were collected from 16 different habitats and for some species the habitats were species specific. The known dengue vectors, Aedes aegypti and Ae. albopictus, were recorded from all 7 states, although Ae. aegypti was not known earlier from Mizoram, Nagaland, and Tripura states. Aedes albotaeniatus was a new addition to the Aedes fauna of the region.

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