Per Aspera Ad Astra: Application of Simplex Qsar Approach in Antiviral Research
EN Muratov, AG Artemenko, EV Varlamova… - Future medicinal …, 2010 - Taylor & Francis
This review explores the application of the Simplex representation of molecular structure
(SiRMS) QSAR approach in antiviral research. We provide an introduction to and description …
(SiRMS) QSAR approach in antiviral research. We provide an introduction to and description …
Crystal structures of trimeric HIV envelope with entry inhibitors BMS-378806 and BMS-626529
Abstract The HIV-1 envelope (Env) spike is a conformational machine that transitions
between prefusion (closed, CD4-and CCR5-bound) and postfusion states to facilitate HIV-1 …
between prefusion (closed, CD4-and CCR5-bound) and postfusion states to facilitate HIV-1 …
Discovery of small molecular inhibitors targeting HIV-1 gp120–CD4 interaction drived from BMS-378806
T Liu, B Huang, P Zhan, E De Clercq, X Liu - European Journal of …, 2014 - Elsevier
The HIV-1 entry into host cells is a complex, multi-factors involved, and multi-step process.
Especially, the attachment of HIV-1 envelope glycoprotein gp120 to the host cell receptor …
Especially, the attachment of HIV-1 envelope glycoprotein gp120 to the host cell receptor …
Triggering the Electrolyte-Gated Organic Field-Effect Transistor output characteristics through gate functionalization using diazonium chemistry: Application to …
Abstract We investigated an Electrolyte-Gated Organic Field-Effect transistor based on poly
(N-alkyldiketopyrrolo-pyrrole dithienylthieno [3, 2-b] thiophene) as organic semiconductor …
(N-alkyldiketopyrrolo-pyrrole dithienylthieno [3, 2-b] thiophene) as organic semiconductor …
Docking and 3D-QSAR (quantitative structure activity relationship) studies of flavones, the potent inhibitors of p-glycoprotein targeting the nucleotide binding domain
G Kothandan, CG Gadhe, T Madhavan, CH Choi… - European journal of …, 2011 - Elsevier
In order to explore the interactions between flavones and P-gp, in silico methodologies such
as docking and 3D-QSAR were performed. CoMFA and CoMSIA analyses were done using …
as docking and 3D-QSAR were performed. CoMFA and CoMSIA analyses were done using …
Synthesis and preliminary anticancer evaluation of new triazole bisphosphonate-based isoprenoid biosynthesis inhibitors
T Legigan, E Migianu-Griffoni, MA Redouane… - European Journal of …, 2021 - Elsevier
The synthesis of a new set of triazole bisphosphonates 8a-d and 9a-d presenting an alkyl or
phenyl substituent at the C-4 or C-5 position of the triazole ring is described. These …
phenyl substituent at the C-4 or C-5 position of the triazole ring is described. These …
Anti-HIV drug development through computational methods
WG Gu, X Zhang, JF Yuan - The AAPS journal, 2014 - Springer
Although highly active antiretroviral therapy (HAART) is effective in controlling the
progression of AIDS, the emergence of drug-resistant strains increases the difficulty of …
progression of AIDS, the emergence of drug-resistant strains increases the difficulty of …
3D-QSAR and docking studies on pyrazolo [4, 3-h] qinazoline-3-carboxamides as cyclin-dependent kinase 2 (CDK2) inhibitors
P Lan, WN Chen, GK Xiao, PH Sun… - Bioorganic & medicinal …, 2010 - Elsevier
3D-QSAR and docking studies were performed on a series of pyrazolo [4, 3-h] quinazoline-3-
carboxamides as CDK2/CyA inhibitors. The CoMFA and CoMSIA models using 54 …
carboxamides as CDK2/CyA inhibitors. The CoMFA and CoMSIA models using 54 …
HIV gp120 H375 is unique to HIV-1 subtype CRF01_AE and confers strong resistance to the entry inhibitor BMS-599793, a candidate microbicide drug
SM Schader, SP Colby-Germinario… - Antimicrobial agents …, 2012 - Am Soc Microbiol
ABSTRACT BMS-599793 is a small molecule entry inhibitor that binds to human
immunodeficiency virus type 1 (HIV-1) gp120, resulting in the inhibition of CD4-dependent …
immunodeficiency virus type 1 (HIV-1) gp120, resulting in the inhibition of CD4-dependent …
Indole alkaloids from the Marquesan plant Rauvolfia nukuhivensis and their effects on ion channels
NJ Martin, SF Ferreiro, F Barbault, M Nicolas… - Phytochemistry, 2015 - Elsevier
In addition to the already reported nukuhivensiums 1 and 2, 11 indole alkaloids were
isolated from the bark of the plant Rauvolfia nukuhivensis, growing in the Marquesas …
isolated from the bark of the plant Rauvolfia nukuhivensis, growing in the Marquesas …