[HTML][HTML] Essential oils as an effective alternative for the treatment of COVID-19: Molecular interaction analysis of protease (Mpro) with pharmacokinetics and …
Background The current health concern to the entire world is the chronic respiratory disease
caused by coronavirus 2 (COVID-19). A specific treatment or proper therapy is still lacking …
caused by coronavirus 2 (COVID-19). A specific treatment or proper therapy is still lacking …
A molecular modelling approach for identifying antiviral selenium-containing heterocyclic compounds that inhibit the main protease of SARS-CoV-2: an in silico …
Abstract Coronavirus disease 2019 (COVID-19), an infectious disease caused by the severe
acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has been declared a global …
acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has been declared a global …
In silico detection of potential inhibitors from vitamins and their derivatives compounds against SARS-CoV-2 main protease by using molecular docking, molecular …
COVID-19 is a new infectious disease caused by SARS-COV-2 virus of the coronavirus
Family. The identification of drugs against this serious infection is a significant requirement …
Family. The identification of drugs against this serious infection is a significant requirement …
Computational spectroscopic investigations on structural validation with IR and Raman experimental evidence, projection of ultraviolet-visible excitations, natural bond …
M Thirunavukkarasu, G Balaji, S Muthu… - Chemical Data …, 2021 - Elsevier
Abstract Experimental Fourier Transform Infra-Red spectrum and Fourier Transform Raman
spectrum with Micro Raman spectrum of the N-Benzyloxycarbonyl-L-Aspartic acid 1-Benzyl …
spectrum with Micro Raman spectrum of the N-Benzyloxycarbonyl-L-Aspartic acid 1-Benzyl …
3D-QSAR, ADME-Tox, and molecular docking of semisynthetic triterpene derivatives as antibacterial and insecticide agents
O Daoui, N Mazoir, M Bakhouch, M Salah… - Structural Chemistry, 2022 - Springer
In the present work, 27 triterpene derivatives have been subjected to 3D-QSAR, ADME-Tox,
and molecular docking for their insecticidal activity. The selected derivatives are previously …
and molecular docking for their insecticidal activity. The selected derivatives are previously …
Inferring human microbe–drug associations via multiple kernel fusion on graph neural network
Complex and diverse microbial communities have certain impacts on human health, and
specific drugs are needed to treat diseases caused by microbes. However, most of the …
specific drugs are needed to treat diseases caused by microbes. However, most of the …
Structure‐based Virtual Screening, ADMET analysis, and molecular dynamics simulation of Moroccan natural compounds as candidates α‐amylase inhibitors
Current treatments for diabetes mellitus are ineffective, as evidenced by the rise in diabetes
cases. This has forced researchers to develop novel chemicals as drugs to block the …
cases. This has forced researchers to develop novel chemicals as drugs to block the …
[HTML][HTML] Combined docking methods and molecular dynamics to identify effective antiviral 2, 5-diaminobenzophenonederivatives against SARS-CoV-2
The aim of this work is to contribute to the research in finding lead compounds for clinical
use, to identify new drugs that target the SARS-CoV-2 virus main protease (Mpro). In this …
use, to identify new drugs that target the SARS-CoV-2 virus main protease (Mpro). In this …
Towards designing of a potential new HIV-1 protease inhibitor using QSAR study in combination with Molecular docking and Molecular dynamics simulations
M Baassi, M Moussaoui, H Soufi, S Rajkhowa… - Plos one, 2023 - journals.plos.org
Human Immunodeficiency Virus type 1 protease (HIV-1 PR) is one of the most challenging
targets of antiretroviral therapy used in the treatment of AIDS-infected people. The …
targets of antiretroviral therapy used in the treatment of AIDS-infected people. The …
A computational study of potential therapeutics for COVID-19 invoking conceptual density functional theory
Abstract The pandemic, COVID-19, has caused social and economic disruption at a larger
pace all over the world. Identification of an effective drug for the deadliest disease is still an …
pace all over the world. Identification of an effective drug for the deadliest disease is still an …