Journal ArticleDOI
A Simplistic Approach for Preparation of Alkylidenemalononitrile Derivatives: Characterization, In silico Studies, Quantum Chemical Evaluation, Molecular Docking, and In vitro Biological Activity Evaluation
TLDR
In this article, a green grinding-based catalyst free Knoevenagel condensation of aldehydes/ketones and malononitrile for the rapid preparation of twelve different derivatives (C1-C12) is proposed.About:
This article is published in Journal of Molecular Structure.The article was published on 2021-03-15. It has received 6 citations till now. The article focuses on the topics: Malononitrile & Knoevenagel condensation.read more
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An overview on applications of SwissADME web tool in the design and development of anticancer, antitubercular and antimicrobial agents: A medicinal chemist's perspective
TL;DR: In this paper , the authors discuss the role of SwissADME tool in the design and development of novel anticancer, anti-tubercular and antimicrobial agents in the drug discovery process.
Journal ArticleDOI
An efficient synthesis, characterization, DFT study and molecular docking of novel sulfonylcycloureas
Meriem Guerfi,Malika Berredjem,Rania Bahadi,Seif-Eddine Djouad,Abdeslem Bouzina,Mohamed Aissaoui +5 more
TL;DR: Sulfonylcycloureas derivatives (3a-3e) are novel heterocyclic compounds synthesized by condensation reaction of several sulfonamides derived from aminoesters (1a-1e) with ethyl bis(2-chloroethyl)carbamate 2b.
Journal ArticleDOI
Evaluation of anticancer activity of N-H/N-Me Aziridine derivatives as a potential poly (ADP-ribose) polymerase 1 inhibitor
TL;DR: In this paper , NH/N-Me aziridine derivatives were recognized as potential anti-cancer compounds targeting the apoptotic pathway using a combined molecular descriptors (MDs) computation, prediction of activity spectra for substances (PASS), adsorption, distribution, metabolism, excretion and toxicity (ADMET) evaluation, Brain Or IntestinaL EstimateD (BOILED-Egg), Bioactivity score (BAS), docking-based virtual screening (DBVS), integral docking and molecular dynamics (MD) simulation.
Journal ArticleDOI
First example of unusual reversible nucleophilic addition to 2-(5-aryl-2-oxo-3H-pyrrol-3-ylidene)malononitriles – a new tool for the creation of thermosensitive molecular switches
TL;DR: In this article , an unusual transformation of 2-(5-aryl-2-oxo-3H-pyrrol-3-ylidene)malononitriles occurring through a nucleophilic addition to the C5 atom of the heterocycle is described.
References
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Rapid colorimetric assay for cellular growth and survival: Application to proliferation and cytotoxicity assays
TL;DR: A tetrazolium salt has been used to develop a quantitative colorimetric assay for mammalian cell survival and proliferation and is used to measure proliferative lymphokines, mitogen stimulations and complement-mediated lysis.
Gaussian 09W, revision A. 02
Michael J. Frisch,G.W. Trucks,H.B. Schlegel,G.E. Scuseria,Robb,J.R. Cheeseman,G. Scalmani,V. Barone,Benedetta Mennucci,G.A. Petersson +9 more
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Methods for in vitro evaluating antimicrobial activity: A review
TL;DR: An exhaustive list of in vitro antimicrobial susceptibility testing methods and detailed information on their advantages and limitations are reported.
Journal ArticleDOI
New scale factors for harmonic vibrational frequencies using the B3LYP density functional method with the triple-xi basis set 6-311+G(d,p)
Martin Andersson,Per Uvdal +1 more
TL;DR: The 6-311+G(d,p) basis set is found to give almost converged frequencies for most molecules, and it is concluded that the optimum frequency scaling factors are valid for the basis sets 6- 311G( d, p) to6-311++G(3df,3pd).
Journal ArticleDOI
NBO 6.0: natural bond orbital analysis program.
TL;DR: The NBO 6.0 as mentioned in this paper is a new version of the NBO that provides novel "link-free" interactivity with host electronic structure systems, improved search algorithms and labeling conventions, and new analysis options that significantly extend the range of chemical applications.