QSAR Modeling of SARS‐CoV Mpro Inhibitors Identifies Sufugolix, Cenicriviroc, Proglumetacin, and other Drugs as Candidates for Repurposing against SARS‐CoV‐2
Sign Up to like & getrecommendations! Published in 2021 at "Molecular Informatics"
DOI: 10.1002/minf.202000113
Abstract: The main protease (Mpro) of the SARS‐CoV‐2 has been proposed as one of the major drug targets for COVID‐19. We have identified the experimental data on the inhibitory activity of compounds tested against the closely… read more here.
Keywords: inhibitors identifies; qsar modeling; mpro inhibitors; cov mpro ... See more keywords
A comparison between 2D and 3D descriptors in QSAR modeling based on bio‐active conformations
Sign Up to like & getrecommendations! Published in 2023 at "Molecular Informatics"
DOI: 10.1002/minf.202200186
Abstract: QSAR models are widely and successfully used in many research areas. The success of such models highly depends on molecular descriptors typically classified as 1D, 2D, 3D, or 4D. While 3D information is likely important,… read more here.
Keywords: descriptors qsar; qsar modeling; modeling based; bio active ... See more keywords
Ecotoxicological QSAR modeling of organic compounds against fish: Application of fragment based descriptors in feature analysis.
Sign Up to like & getrecommendations! Published in 2019 at "Aquatic toxicology"
DOI: 10.1016/j.aquatox.2019.05.011
Abstract: Organic compounds (OCs) constitute an enormously large class of highly persistent and toxic chemicals widely used for various purposes throughout the world. Their increased detection in water bodies, mainly sewage treatment plants via industrial discharge,… read more here.
Keywords: developed models; qsar models; organic compounds; qsar modeling ... See more keywords
QSAR modeling the toxicity of pesticides against Americamysis bahia.
Sign Up to like & getrecommendations! Published in 2020 at "Chemosphere"
DOI: 10.1016/j.chemosphere.2020.127217
Abstract: The widespread use of pesticides has received increasing attention in regulatory agencies because their extensive overuse and various adverse effects on all living organisms. Organizations such as EPA and ECHA have published laws that pesticides… read more here.
Keywords: toxicity pesticides; qsar modeling; toxicity; pesticides toxicity ... See more keywords
Exploring QSAR modeling of toxicity of chemicals on earthworm.
Sign Up to like & getrecommendations! Published in 2019 at "Ecotoxicology and environmental safety"
DOI: 10.1016/j.ecoenv.2019.110067
Abstract: Earthworm provides sustainability towards the agroecosystem which can be degraded day by day by the extensive use of pesticides (e.g., fungicides, insecticides and herbicides). The present study attempts to develop a predictive quantitative structure-activity relationship… read more here.
Keywords: exploring qsar; toxicity chemicals; qsar modeling; toxicity ... See more keywords
3D-QSAR modeling and molecular docking studies on a series of 2,5 disubstituted 1,3,4-oxadiazoles
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2017.05.065
Abstract: Abstract 3D-QSAR (comparative molecular field analysis (CoMFA)) and comparative molecular similarity indices analysis (CoMSIA) were performed on novel 2,5 disubstituted 1,3,4-oxadiazoles analogues as anti-fungal agents. The CoMFA and CoMSIA models using 13 compounds in the… read more here.
Keywords: docking studies; qsar modeling; modeling molecular; studies series ... See more keywords
Cyclohexane-1,3-dione Derivatives as Future Therapeutic Agents for NSCLC: QSAR Modeling, In Silico ADME-Tox Properties, and Structure-Based Drug Designing Approach
Sign Up to like & getrecommendations! Published in 2023 at "ACS Omega"
DOI: 10.1021/acsomega.2c07585
Abstract: The abnormal expression of the c-Met tyrosine kinase has been linked to the proliferation of several human cancer cell lines, including non-small-cell lung cancer (NSCLC). In this context, the identification of new c-Met inhibitors based… read more here.
Keywords: structure; qsar modeling; cyclohexane dione; adme tox ... See more keywords
Experimental Errors in QSAR Modeling Sets: What We Can Do and What We Cannot Do
Sign Up to like & getrecommendations! Published in 2017 at "ACS Omega"
DOI: 10.1021/acsomega.7b00274
Abstract: Numerous chemical data sets have become available for quantitative structure–activity relationship (QSAR) modeling studies. However, the quality of different data sources may be different based on the nature of experimental protocols. Therefore, potential experimental errors… read more here.
Keywords: experimental errors; cross validation; qsar modeling; process ... See more keywords
2D- and 3D-QSAR Modeling of Imidazole-Based Glutaminyl Cyclase Inhibitors.
Sign Up to like & getrecommendations! Published in 2019 at "Current computer-aided drug design"
DOI: 10.2174/1573409915666190918150136
Abstract: BACKGROUND Glutaminyl cyclase (QC) is a novel target in the battle against Alzheimer's disease, a highly prevalent neurodegenerative disorder. QC inhibitors have the potential to be developed as therapeutically useful anti-Alzheimer's disease agents. METHODS Linear… read more here.
Keywords: glutaminyl cyclase; alzheimer disease; imidazole based; qsar modeling ... See more keywords
Design, Synthesis, Biological Evaluation, 2D-QSAR Modeling, and Molecular Docking Studies of Novel 1H-3-Indolyl Derivatives as Significant Antioxidants
Sign Up to like & getrecommendations! Published in 2021 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms221910396
Abstract: Novel candidates of 3-(4-(thiophen-2-yl)-pyridin/pyran/pyrimidin/pyrazol-2-yl)-1H-indole derivatives (2–12) were designed by pairing the pyridine/pyrane/pyrimidine/pyrazole heterocycles with indole and thiophene to investigate their potential activities as (2,2′-azinobis (3-ethylbenzothiazoline-6-sulfonic acid) inhibitors. The purpose of these derivatives’ modification is to… read more here.
Keywords: docking studies; qsar modeling; evaluation; acid ... See more keywords
QSAR Modeling, Molecular Docking and Cytotoxic Evaluation for Novel Oxidovanadium(IV) Complexes as Colon Anticancer Agents
Sign Up to like & getrecommendations! Published in 2022 at "Molecules"
DOI: 10.3390/molecules27030649
Abstract: Four new drug-based oxidovanadium (IV) complexes were synthesized and characterized by various spectral techniques, including molar conductance, magnetic measurements, and thermogravimetric analysis. Moreover, optimal structures geometry for all syntheses was obtained by the Gaussian09 program… read more here.
Keywords: oxidovanadium complexes; ctz 2h2o; molecular docking; qsar modeling ... See more keywords