Structure-based drug design, molecular dynamics simulation, ADMET, and quantum chemical studies of some thiazolinones targeting influenza neuraminidase
The genetic mutability of the influenza virus leads to the existence of drug-resistant strains
which is dangerous, particularly with the lingering coronavirus disease (COVID-19). This …
which is dangerous, particularly with the lingering coronavirus disease (COVID-19). This …
3D-QSAR study, docking molecular and simulation dynamic on series of benzimidazole derivatives as anti-cancer agents
L El Mchichi, K Tabti, R Kasmi, R El-Mernissi… - Journal of the Indian …, 2022 - Elsevier
Benzimidazole is an important heterocyclic organic compound which has a structural
analogy to nucleotides found in human body and hence is an important pharmacophore in …
analogy to nucleotides found in human body and hence is an important pharmacophore in …
In silico design of novel Pyrazole derivatives containing thiourea skeleton as anti-cancer agents using: 3D QSAR, Drug-Likeness studies, ADMET prediction and …
L El Mchichi, A El Aissouq, R Kasmi… - Materials Today …, 2021 - Elsevier
A forty-two compounds series of potential epidermal growth factor receptor kinase inhibitors
of Pyrazole derivatives containing thiourea analogs have been subjected to 3D-QSAR (3 …
of Pyrazole derivatives containing thiourea analogs have been subjected to 3D-QSAR (3 …
A combined 2-D and 3-D QSAR modeling, molecular docking study, design, and pharmacokinetic profiling of some arylimidamide-azole hybrids as superior L …
Background Leishmaniasis is one of the neglected tropical diseases which is prevalent in
the tropical regions of the world most especially in Africa. It is caused by the Leishmania …
the tropical regions of the world most especially in Africa. It is caused by the Leishmania …
[PDF][PDF] RETRACTED: In-silico modelling studies of 5-benzyl-4-thiazolinone derivatives as influenza neuraminidase inhibitors via 2D-QSAR, 3D-QSAR, molecular …
Influenza virus disease is one of the most infectious diseases responsible for many human
deaths, and the high mutability of the virus causes drug resistance effects in recent times. As …
deaths, and the high mutability of the virus causes drug resistance effects in recent times. As …
Computational Approach: 3D-QSAR, molecular docking, ADMET, molecular dynamics simulation investigations, and retrosynthesis of some curcumin analogues as …
As cancer is the second-leading cause of death globally, this study strives to find efficient
medications for colon cancer that cause minimal side effects. The computational approach …
medications for colon cancer that cause minimal side effects. The computational approach …
Molecular docking-based virtual screening, molecular dynamic simulation, and 3-D QSAR modeling of some pyrazolopyrimidine analogs as potent anti-filarial agents
Lymphatic filariasis and onchocerciasis are common filarial diseases caused by filarial
worms, which co-habit symbiotically with the Wolbachia organism. One good treatment …
worms, which co-habit symbiotically with the Wolbachia organism. One good treatment …
Molecular modeling studies of C-Glycosylfavone derivatives as GSK-3β inhibitors based on QSAR and docking analysis
A El Aissouq, O Chedadi, R Kasmi, L Elmchichi… - Journal of Solution …, 2021 - Springer
Glycogen synthase kinase-3 beta (GSK-3β) is implicated in abnormal hyperphosphorylation
of the tau protein and its inhibitors may be a promising therapeutic approach for treating …
of the tau protein and its inhibitors may be a promising therapeutic approach for treating …
Unveiling 1, 3-thiazine derivative as a potential neuraminidase inhibitor: Molecular docking, molecular dynamics, ADMET and DFT studies
The influenza virus is usually influenced by genetic mutations and reassortment of its
different strains, resulting in drug resistance and pandemics. This necessitates the search …
different strains, resulting in drug resistance and pandemics. This necessitates the search …
Integration of Ligand-Based and Structure-Based Methods for the Design of Small-Molecule TLR7 Antagonists
Toll-like receptor 7 (TLR7) is activated in response to the binding of single-stranded RNA. Its
over-activation has been implicated in several autoimmune disorders, and thus, it is an …
over-activation has been implicated in several autoimmune disorders, and thus, it is an …