Using 3D-QSAR and molecular docking insight into inhibitors binding with complex-associated kinases CDK8
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2018.05.072
Abstract: Abstract As a kind of potential anticancer compounds, Cyclin-dependent kinase (CDK) inhibitors have receved great attention in recent years. In order to deep research the bioactivity and corresponding key influence factors of CDK8/19 inhibitors on… read more here.
Keywords: insight inhibitors; docking insight; qsar; using qsar ... See more keywords
QSAR and molecular docking studies of indole-based analogs as HIV-1 attachment inhibitors
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2019.05.056
Abstract: Abstract Human immunodeficiency virus-1 (HIV-1) glycoprotein 120 (gp120) is one of the key targets for treatment of acquired immunodeficiency syndrome. A large number of inhibitors are being designed for this target in order to find… read more here.
Keywords: attachment inhibitors; qsar molecular; indole based; molecular docking ... See more keywords
2D and 3D-QSAR, molecular docking and ADMET properties in silico studies of azaaurones as antimalarial agents
Sign Up to like & getrecommendations! Published in 2020 at "New Journal of Chemistry"
DOI: 10.1039/c9nj05767f
Abstract: Malaria persists as the most infectious vector-borne disease in the world. The inhibition of the mitochondrial respiratory chain enzyme cytochrome bc1 has become the major focus as a molecular target in malarial parasites. Azaaurone derivatives… read more here.
Keywords: docking admet; admet properties; test; properties silico ... See more keywords
Study on the interactions of pyrimidine derivatives with FAK by 3D-QSAR, molecular docking and molecular dynamics simulation
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DOI: 10.1039/d0nj02136a
Abstract: Focal adhesion kinase (FAK) is a kind of tyrosine kinase that modulates integrin and growth factor signaling pathways. read more here.
Keywords: derivatives fak; interactions pyrimidine; fak qsar; pyrimidine derivatives ... See more keywords
Molecular modeling studies of pyrrolo[2,3-d]pyrimidin-4-amine derivatives as JAK1 inhibitors based on 3D-QSAR, molecular docking, molecular dynamics (MD) and MM-PBSA calculations
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Biomolecular Structure and Dynamics"
DOI: 10.1080/07391102.2020.1714483
Abstract: Abstract Rheumatoid Arthritis (RA) is an autoimmune disease caused by overproduction of pro-inflammatory cytokines. Janus Kinases (JAKs) mediate cytokines signaling through the Janus Kinase (JAK)/signal transducer and activator of transcription (STAT) signaling pathways. Clinical studies… read more here.
Keywords: docking molecular; rheumatoid arthritis; jak1; molecular docking ... See more keywords
Identification of potential Staphylococcus aureus dihydrofolate reductase inhibitors using QSAR, molecular docking, dynamics simulations and free energy calculation
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Biomolecular Structure and Dynamics"
DOI: 10.1080/07391102.2022.2057361
Abstract: Abstract Herein we describe the use of molecular docking simulations, quantitative structure-activity relationships studies and ADMETox predictions to analyse the molecular recognition of a series of 7-aryl-2,4-diaminoquinazoline derivatives on the inhibition of Staphylococcus aureus dihydrofolate… read more here.
Keywords: molecular docking; dynamics simulations; staphylococcus aureus; aureus dihydrofolate ... See more keywords
Combined Pharmacophore Modeling, 3D-QSAR, Molecular Docking and Molecular Dynamics Study on Indolyl-aryl-sulfone Derivatives as New HIV1 Inhibitors.
Sign Up to like & getrecommendations! Published in 2022 at "Acta chimica Slovenica"
DOI: 10.17344/acsi.2022.7427
Abstract: The present study deals with the in silico of 45 indolyl-aryl-sulfones known as anti-HIV1. The data were collected from recent previously reported inhibitors and divided into a sub-set of 33 compounds as the training set… read more here.
Keywords: combined pharmacophore; indolyl aryl; molecular dynamics; pharmacophore modeling ... See more keywords
Combined 3D-QSAR, molecular docking and dynamics simulations studies to model and design TTK inhibitors
Sign Up to like & getrecommendations! Published in 2022 at "Frontiers in Chemistry"
DOI: 10.3389/fchem.2022.1003816
Abstract: Tyrosine threonine kinase (TTK) is the key component of the spindle assembly checkpoint (SAC) that ensures correct attachment of chromosomes to the mitotic spindle and thereby their precise segregation into daughter cells by phosphorylating specific… read more here.
Keywords: molecular docking; ttk inhibitors; combined qsar; design ... See more keywords
In Silico Antiprotozoal Evaluation of 1,4-Naphthoquinone Derivatives against Chagas and Leishmaniasis Diseases Using QSAR, Molecular Docking, and ADME Approaches
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DOI: 10.3390/ph15060687
Abstract: Chagas and leishmaniasis are two neglected diseases considered as public health problems worldwide, for which there is no effective, low-cost, and low-toxicity treatment for the host. Naphthoquinones are ligands with redox properties involved in oxidative… read more here.
Keywords: molecular docking; naphthoquinone derivatives; activity; qsar molecular ... See more keywords