Ethyl malonate amides: A diketo acid offspring fragment for HIV integrase inhibition

Ligand-Based Virtual Screening in a Search for Novel Anti-HIV-1 Chemotypes

“…Unlike anti-HIV agents registered in the Opportunistic Infection and Tuberculosis Therapeutics Database (http://chemdb.niaid.nih.gov/), which often indicated compounds with activity for different (HIV) targets, 28,41 only a single such interference in the ChEMBL database was identified. Thus, in our protocol the ChEMBL provides IN-specific references.…”

“…Finally, the developed two-step VS cascade was applied for screening a database of 1.5 million commercially available compounds, and 13 unique structures of potential activity were identified. Unlike anti-HIV agents registered in the Opportunistic Infection and Tuberculosis Therapeutics Database (), which often indicated compounds with activity for different (HIV) targets, , only a single such interference in the ChEMBL database was identified. Thus, in our protocol the ChEMBL provides IN-specific references.…”

A possible potential COVID-19 drug candidate: Diethyl 2-(2-(2-(3-methyl-2-oxoquinoxalin-1(2H)-yl)acetyl)hydrazono)malonate: Docking of disordered independent molecules of a novel crystal structure, HSA/DFT/XRD and cytotoxicity

“…Quinoxaline as a wonder nucleus in the fused systems of nitrogen-containing heterocycles, is important nitrogenous hetero compound due to their extensive properties, ( Ramli and Essassi, 2015 , Ramli et al, 2014 , Zarrok et al, 2012 , Tazouti et al, 2016 , El Aoufir et al, 2016 , Laabaissi et al, 2019 ) and shows a variety of activities in the medical field, including analgesic ( Dewangan et al, 2018 ), anti-inflammatory ( Shen et al, 2020 )anti-tubercular ( Srinivasarao et al, 2020 ), anti-bacterial ( Patel et al, 2019 ), bacteriocides ( Thakuria and Das, 2006 ), anti-HIV ( Patel et al, 2016 ), anti-diabetic ( Kulkarni et al, 2012 ), anti-oxydant ( Missioui et al, 2021 ) and anti-cancer ( Guerreiro et al, 2020 , Abad et al, 2021 ) agents. Malonate-based compounds have aroused increasing attention because of their important pharmacological activities, such as decreased blood glucose ( Shinkai et al, 1998 ) anti-HIV ( Serafin et al, 2011 ) anticancer ( Xing et al, 2012 ) anti-inflammatory ( Kim et al, 2001 ) antioxidative ( Saranya et al, 2013 ) and antiviral ( Xiao et al, 2014 ) activities. Moreover, malonates are traditionally regarded as important materials for synthesizing the key intermediates of numerous active substances ( Wheeler, 1984 , Woo et al, 1989 , Ragoussis et al, 2004 , Brandau et al, 2006 ).…”