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Article
A review on recent theoretical approaches made in the discovery of potential Covid-19 therapeutics
SARS CoV-2 virus (COVID-19) emerged as a highly infectious human pathogen in late 2019. Started in China but rapidly started spreading all over the world and soon became a pandemic. More than seven million dea...
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Article
In silico evaluation of 6-(2,6-dichlorophenyl)-pyrido[2,3-d]pyrimidin-7(8H)-one compounds: an insight into design of less toxic anticancer drugs
The study presents both three-dimensional quantitative structure–activity relationship (3D-QSAR) and quantitative/qualitative structure–toxicity relationship (QSTR) analyses for the 6-(2,6-dichlorophenyl)-pyri...
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Article
Novel semi-automated methodology for develo** highly predictive QSAR models: application for development of QSAR models for insect repellent amides
Conventional 3D-QSAR models are built using global minimum conformations or quantum-mechanics based geometry-optimized conformations as bioactive conformers. QSAR models developed using the global minima as bi...
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Chapter and Conference Paper
In Silico Three Dimensional Pharmacophore Models to Aid the Discovery and Design of New Antimalarial Agents
Malaria is one of the most dangerous diseases affecting primarily poor people of tropical and subtropical regions. The search for novel drugs against specific parasites is an important goal for antimalarial dr...
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Article
Crystal structure of the potent bisquinoline antimalarial agent (±)-trans-N 1,N 2-bis(7-chloroquinolin-4-yl) cyclohexane-1,2-diamine dimethanesulfonate salt hydrate in relation to its biological properties
The neighboring 4-aminoquinoline substituents of the bisquinoline (±)-trans-N 1,N 2-bis(7-chloroquinolin-4-yl)cyclohexane-1,2-diamine dimethanesulfonate salt crystallized in the diequatorial position which is in ...
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Chapter
Vaccines Against Bacterial Endotoxins
The use of vaccines that induce antibodies to either highly conserved epitopes in the LPS core or to serotype-specific antigens (O-polysaccharide or CPS) remains a viable strategy for the prevention and/or tre...
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Article
Role of Molecular Electronic Properties of Some Novel Antimalarial Cyclic Peroxy Ketals in Relation to Potency and Potential Toxicity
Calculated molecular electronicproperties of 20 recently reported cyclic peroxy ketals have been rationalized with their in vitro antimalarial activity with the overall goal to guide the design for safer and effe...
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Article
Immunoprophylaxis Against Bacterial Sepsis
Sepsis can be viewed as toxigenic illness resulting from the release of excess quantities of microbial-derived inflammatory mediators into the systemic circulation. Principal among these microbial mediators is...
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Article
Trifluoromethyl group disorder in crystalline 2,8-bis(trifluoromethyl)-4-hydroxymethylquinoline
The title compound crystallized in space groupPna21 with lattice constantsa=13.406(1),b=18.799 (4), andc=4.785(1). The molecule is essentially flat with only fluorine atoms, methylene hydrogen atoms, and the hydr...