On March 15, 2021, Azad, Iqbal; Khan, Tahmeena; Ahmad, Rumana; Kamal, Azhar; Khan, Abdul Rahman; Nasibullah, Malik published an article.Quality Control of 2-((1H-Indol-3-yl)methylene)malononitrile The title of the article was A Simplistic Approach for Preparation of Alkylidenemalononitrile Derivatives: Characterization, In silico Studies, Quantum Chemical Evaluation, Molecular Docking, and In vitro Biological Activity Evaluation. And the article contained the following:
A new and efficient green grinding-based catalyst free Knoevenagel condensation of aldehydes/ketones and malononitrile for the rapid preparation of twelve malononitrile I [R1 = H, Cl; R2= H, Cl ] and II [R3 = H, Br; R4 = H, Me, Ph ]was proposed. Characterization of the derivatives was done by 1H NMR, 13C NMR, IR, elemental and mass spectral analyses. Quantum chem. calculations were performed by DFT/B3LYP/6-31G(d,p) method. The exptl. and theor. spectra were found to be in good agreement with each other. Natural bond order (NBO) calculations were also performed to calculate the natural at. charges at at. sites. The present study also involved study of the intramol. charge transfer (ICT) interactions and the non-linear optical (NLO) properties. Critical drug character assessment parameters like metabolic transformation, druglikeness, ADMET (absorption, distribution, metabolism and excretion) and toxicol. analyses of the synthesized malononitrile derivatives were also performed. Mol. docking studies were performed against two target proteins viz. tyrosine-protein kinase (HCK) and ribonucleoside diphosphate reductase (RR). The synthesized malononitrile derivatives were also evaluated for their anticancer activity against the triple neg. breast cancer (TNBC) cell line (MDA-MB-231) while their antibacterial potential was tested against S. aureus and E. coli. The experimental process involved the reaction of 2-((1H-Indol-3-yl)methylene)malononitrile(cas: 75629-62-8).Quality Control of 2-((1H-Indol-3-yl)methylene)malononitrile
The Article related to alkylidenemalononitrile preparation antibacterial antitumor agent enzyme inhibitor mol docking, sar homo lumo stabilization energy mol structure green chem, General Organic Chemistry: Synthetic Methods and other aspects.Quality Control of 2-((1H-Indol-3-yl)methylene)malononitrile
Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts