[HTML][HTML] Molecular modeling and DFT studies of diazenylphenyl derivatives as a potential HBV and HCV antiviral agents
JA Agwupuye, H Louis, TE Gber, I Ahmad… - Chemical Physics …, 2022 - Elsevier
The need for novel antiviral drug particularly for hepatitis B (HBV) and C (HCV) virus cannot
be over emphasized hence, this work focuses on the stability and intermolecular interaction …
be over emphasized hence, this work focuses on the stability and intermolecular interaction …
[HTML][HTML] Phenylpyrazolone-1, 2, 3-triazole hybrids as potent antiviral agents with promising SARS-CoV-2 main protease inhibition potential
COVID-19 infection is now considered one of the leading causes of human death. As an
attempt towards the discovery of novel medications for the COVID-19 pandemic, nineteen …
attempt towards the discovery of novel medications for the COVID-19 pandemic, nineteen …
Synthesis, characterization, molecular dynamic simulation, and biological assessment of cinnamates linked to imidazole/benzimidazole as a CYP51 inhibitor
Abstract A class of 2-(1 H-imidazol-1-yl)-1-phenylethyl cinnamates 6a-6j and 2-(1 H-benzo
[d] imidazol-1-yl)-1-phenylethyl cinnamates 7a-7j were synthesized, and their synthesis was …
[d] imidazol-1-yl)-1-phenylethyl cinnamates 7a-7j were synthesized, and their synthesis was …
[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 …
The anticancer and EGFR-TK/CDK-9 dual inhibitory potentials of new synthetic pyranopyrazole and pyrazolone derivatives: X-ray crystallography, in vitro, and in silico …
Abstract Treatment options for the management of breast cancer are still inadequate. This
inadequacy is attributed to the lack of effective targeted medications, often resulting in the …
inadequacy is attributed to the lack of effective targeted medications, often resulting in the …
Synthesis, docking, and biological investigations of new coumarin-piperazine hybrids as potential antibacterial and anticancer agents
Structurally diversified coumarin analogs were found to display a remarkable array of affinity
with the different molecular targets. 4-hydroxy-7-methylcoumarin was synthesized from m …
with the different molecular targets. 4-hydroxy-7-methylcoumarin was synthesized from m …
Antibacterial potential of trihydroxycyclohexa-2, 4-diene-1-carboxylic acid: Insight from DFT, molecular docking, and molecular dynamic simulation
Abstract In this study,(z)-5-((3-(2, 3-dihydroxyphenyl) acryloyl) oxy)-1, 3, 4-
trihydroxycyclohexa-2, 4-diene-1-carboxylic acid (chlorogenic acid) was isolated and …
trihydroxycyclohexa-2, 4-diene-1-carboxylic acid (chlorogenic acid) was isolated and …
Design and synthesis of novel quinazolinone–chalcone hybrids as potential apoptotic candidates targeting caspase-3 and PARP-1: in vitro, molecular docking, and …
EA Madbouly, ESM Lashine, AA Al-Karmalawy… - New Journal of …, 2022 - pubs.rsc.org
A new series of thirty-one quinazolinone–chalcone hybrid molecules 13–43 were designed,
synthesized, and structurally characterized by different spectroscopic techniques. All the …
synthesized, and structurally characterized by different spectroscopic techniques. All the …
GC–MS screening of the phytochemical composition of Ziziphus honey: ADME properties and in vitro/in silico study of its antimicrobial activity
A revival interest has been given to natural products as sources of phytocompounds to be
used as alternative treatment against infectious diseases. In this context, we aimed to …
used as alternative treatment against infectious diseases. In this context, we aimed to …
Green and efficient one-pot three-component synthesis of novel drug-like furo [2, 3-d] pyrimidines as potential active site inhibitors and putative allosteric hotspots …
H Mousavi, B Zeynizadeh, M Rimaz - Bioorganic Chemistry, 2023 - Elsevier
In this paper, an environmentally benign, convenient, and efficient one-pot three-component
reaction has been developed for the regioselective synthesis of novel 5-aroyl (or …
reaction has been developed for the regioselective synthesis of novel 5-aroyl (or …