Molecular dynamics simulation, QSAR, DFT, molecular docking, ADMET, and synthesis of ethyl 3-((5-Bromopyridin-2-yl) Imino) butanoate analogues as potential …

FMM Ahamed, S Chinnam, M Challa… - Polycyclic Aromatic …, 2024 - Taylor & Francis
Abstract Structural modifications of ethyl-3-((5-bromopyridin-2-yl) imino) butanoate ester
enhances its biological activities. In the present work, the synthesis of a Schiff base by …

Identification of some novel oxazine substituted 9-anilinoacridines as SARS-CoV-2 inhibitors for COVID-19 by molecular docking, free energy calculation and …

K Rajagopal, P Varakumar, B Aparna… - Journal of …, 2021 - Taylor & Francis
Abstract Coronavirus disease (COVID-19), a life-threatening disease, is caused by SARS-
CoV-2. The targeted therapeutics of small molecules helps the scientific community to fight …

[HTML][HTML] Identification of 4-acrylamido-N-(pyridazin-3-yl) benzamide as anti-COVID-19 compound: a DFTB, molecular docking, and molecular dynamics study

N Sepay, S Chakrabarti, M Afzal, A Alarifi, D Mal - RSC advances, 2022 - pubs.rsc.org
Omicron is one of the variants of COVID-19 and continuing member of a pandemic. There
are several types of vaccines that were developed around the globe to fight against the …

In silico molecular investigations of pyridine N-Oxide compounds as potential inhibitors of SARS-CoV-2: 3D QSAR, molecular docking modeling, and ADMET …

A Ghaleb, A Aouidate, HBE Ayouchia… - Journal of …, 2022 - Taylor & Francis
The new coronavirus SARS-CoV-2 virus is causing a severe pneumonia in human,
provoking the serious outbreak epidemic CoV-2. Since its appearance in Wuhan, China on …

Identification of 1, 2, 3-triazole-phthalimide derivatives as potential drugs against COVID-19: a virtual screening, docking and molecular dynamic study

VN Holanda, EMA Lima, WV Silva… - Journal of …, 2022 - Taylor & Francis
In this work we aimed to perform an in silico predictive screening, docking and molecular
dynamic study to identify 1, 2, 3-triazole-phthalimide derivatives as drug candidates against …

[HTML][HTML] Molecular docking studies on COVID-19 and antibacterial evaluation of newly synthesized 4-(methoxymethyl)-1, 2, 3-triazolean analogues derived from (E)-1 …

M Nagamani, T Vishnu, P Jalapathi… - Journal of the Iranian …, 2022 - Springer
A series of novel quinolone-based 4-(methoxymethyl)-1, 2, 3-triazole derivatives were
synthesized, and their structures were characterized by 1 H, 13 C NMR and mass …

Synthesis, molecular docking, and in silico ADMET studies of 4-benzyl-1-(2, 4, 6-trimethyl-benzyl)-piperidine: Potential Inhibitor of SARS-CoV2

RN Asha, BRD Nayagam, N Bhuvanesh - Bioorganic chemistry, 2021 - Elsevier
Nowadays, over 200 countries face a wellbeing emergency because of epidemiological
disease COVID-19 caused by the SARS-CoV-2 virus. It will cause a very high effect on the …

[HTML][HTML] Investigation of Some Antiviral N-Heterocycles as COVID 19 Drug: Molecular Docking and DFT Calculations

M Hagar, HA Ahmed, G Aljohani… - International Journal of …, 2020 - mdpi.com
The novel coronavirus, COVID-19, caused by SARS-CoV-2, is a global health pandemic that
started in December 2019. The effective drug target among coronaviruses is the main …

[HTML][HTML] Computational studies by molecular docking of some antiviral drugs with COVID-19 receptors are an approach to medication for COVID-19

MH Abdellatiif, A Ali, A Ali, MA Hussien - Open Chemistry, 2021 - degruyter.com
The COVID-19 outbreak is a matter of concern worldwide due to unavailability of promising
treatment comprising medication or vaccination till date. The discovery of antiviral drug is of …

[HTML][HTML] In silico and in vitro prediction of new synthesized N-heterocyclic compounds as anti-SARS-CoV-2

HE Hashem, S Ahmad, A Kumer, YE Bakri - Scientific Reports, 2024 - nature.com
Computer-aided drug design has been employed to get the medicinal effects against
Corona virus from different pyridine derivatives after synthesizing the new compounds …