[HTML][HTML] The importance of good practices and false hits for QSAR-driven virtual screening real application: a SARS-CoV-2 main protease (Mpro) case study
Computer-Aided Drug Design (CADD) approaches, such as those employing quantitative
structure-activity relationship (QSAR) methods, are known for their ability to uncover novel …
structure-activity relationship (QSAR) methods, are known for their ability to uncover novel …
First report on ecotoxicological QSTR and I-QSTR modeling for the prediction of acute ecotoxicity of diverse organic chemicals against three protozoan species
The recent years have witnessed an upsurge of interest to assess the toxicity of organic
chemicals exhibiting harmful impacts on the environment. In this investigation, we have …
chemicals exhibiting harmful impacts on the environment. In this investigation, we have …
Multi-target QSAR modeling for the identification of novel inhibitors against Alzheimer's disease
Alzheimer's disease (AD) is an age-related neurodegenerative disorder, which is the most
common cause of dementia in elderly individuals. It is characterized by selective neuronal …
common cause of dementia in elderly individuals. It is characterized by selective neuronal …
[HTML][HTML] Recent advances in chemometric modelling of inhibitors against SARS-CoV-2
Q Wang, X Lu, R Jia, X Yan, J Wang, L Zhao, R Zhong… - Heliyon, 2024 - cell.com
The outbreak of the novel coronavirus disease 2019 (COVID-19), caused by the severe
acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has caused great harm to all …
acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has caused great harm to all …
Evaluation of flavonoids as potential inhibitors of the SARS-CoV-2 main protease and spike RBD: Molecular docking, ADMET evaluation and molecular dynamics …
H Hadni, A Fitri, AT Benjelloun, M Benzakour… - Journal of the Indian …, 2022 - Elsevier
The 3CLpro main protease and the RDB spike (s) protein of SARS-CoV-2 are critical targets
in the treatment of coronavirus 19 disease (COVID-19), as they are responsible for the …
in the treatment of coronavirus 19 disease (COVID-19), as they are responsible for the …
[HTML][HTML] First report on the QSAR modelling and multistep virtual screening of the inhibitors of nonstructural protein Nsp14 of SARS-CoV-2: reducing unnecessary …
Q Wang, T Fan, R Jia, N Zhang, L Zhao… - Arabian Journal of …, 2024 - Elsevier
Abstract Corona Virus Disease 2019 (COVID-19), caused by the severe acute respiratory
syndrome coronavirus 2 (SARS-CoV-2), poses a serious threat to human health and life …
syndrome coronavirus 2 (SARS-CoV-2), poses a serious threat to human health and life …
[HTML][HTML] Rational identification of small molecules derived from 9,10-dihydrophenanthrene as potential inhibitors of 3CLpro enzyme for COVID-19 therapy: a computer …
Abstract Small molecules such as 9, 10-dihydrophenanthrene derivatives have remarkable
activity toward inhibition of SARS-CoV-2 3CLpro and COVID-19 proliferation, which show a …
activity toward inhibition of SARS-CoV-2 3CLpro and COVID-19 proliferation, which show a …
A SAR and QSAR study on 3CLpro inhibitors of SARS-CoV-2 using machine learning methods
Y Zhang, Y Tian, A Yan - SAR and QSAR in Environmental …, 2024 - Taylor & Francis
ABSTRACT The 3C-like Proteinase (3CLpro) of novel coronaviruses is intricately linked to
viral replication, making it a crucial target for antiviral agents. In this study, we employed two …
viral replication, making it a crucial target for antiviral agents. In this study, we employed two …
Docking and other computing tools in drug design against SARS-CoV-2
AV Sulimov, IS Ilin, AS Tashchilova… - SAR and QSAR in …, 2024 - Taylor & Francis
The use of computer simulation methods has become an indispensable component in
identifying drugs against the SARS-CoV-2 coronavirus. There is a huge body of literature on …
identifying drugs against the SARS-CoV-2 coronavirus. There is a huge body of literature on …
[HTML][HTML] Chemo-profiling of methanolic and ether oleoresins of Salvia coccinea and in vitro pesticidal evaluation with in silico molecular docking and ADME/Tox …
K Nagarkoti, O Prakash, A Rawat, T Kabdal… - European Journal of …, 2023 - eurjchem.com
The objective of the present study was to examine the chemical compositions of Salvia
coccinea oleoresins prepared in methanol and petroleum ether. GC-MS analysis of Salvia …
coccinea oleoresins prepared in methanol and petroleum ether. GC-MS analysis of Salvia …