Spectral investigation, TD-DFT study, Hirshfeld surface analysis, NCI-RDG, HOMO-LUMO, chemical reactivity and NLO properties of 1-(4-fluorobenzyl)-5 …
N Boukabcha, A Benmohammed… - Journal of Molecular …, 2023 - Elsevier
In a previous study, the 1-(4-fluorobenzyl)-5-bromolindolin-2, 3‑dione (FBID) molecule was
synthesized by adding isatin and K 2 CO 3 to acetonitrile, followed by the addition of 4 …
synthesized by adding isatin and K 2 CO 3 to acetonitrile, followed by the addition of 4 …
Unveiling Drug Discovery Insights Through Molecular Electrostatic Potential Analysis
Molecular electrostatic potential (MESP) analysis has emerged as a pivotal tool in drug
discovery, providing insights into molecular reactivity and noncovalent interactions essential …
discovery, providing insights into molecular reactivity and noncovalent interactions essential …
Revealing the inhibition mechanism of RNA-dependent RNA polymerase (RdRp) of SARS-CoV-2 by remdesivir and nucleotide analogues: A molecular dynamics …
PD Wakchaure, S Ghosh… - The Journal of Physical …, 2020 - ACS Publications
Antiviral drug therapy against SARS-CoV-2 is not yet established and posing a serious
global health issue. Remdesivir is the first antiviral compound approved by the US FDA for …
global health issue. Remdesivir is the first antiviral compound approved by the US FDA for …
[HTML][HTML] New platinum (II) and palladium (II) complexes of coumarin-thiazole Schiff base with a fluorescent chemosensor properties: Synthesis, spectroscopic …
Ö Şahin, ÜÖ Özdemir, N Seferoğlu, ZK Genc… - … of Photochemistry and …, 2018 - Elsevier
A new coumarin-thiazole based Schiff base (Ligand, L) and its Pd (II), Pt (II) complexes;([Pd
(L) 2] and [Pt (L) 2]), were synthesized and characterized using spectrophotometric …
(L) 2] and [Pt (L) 2]), were synthesized and characterized using spectrophotometric …
Exploring the inhibitory potential of novel bioactive compounds from mangrove actinomycetes against nsp10 the major activator of SARS-CoV-2 replication
The current study reveals the inhibitory potential of novel bioactive compounds of mangrove
actinomycetes against nsp10 of SARS-CoV-2. A total of fifty (50) novel bioactive …
actinomycetes against nsp10 of SARS-CoV-2. A total of fifty (50) novel bioactive …
Vibrational analysis and chemical activity of paracetamol–oxalic acid cocrystal based on monomer and dimer calculations: DFT and AIM approach
The study of structural and spectral characteristics of a paracetamol–oxalic acid (PRA–OXA)
cocrystal has been carried out using two models (monomer and dimer), with the aim to …
cocrystal has been carried out using two models (monomer and dimer), with the aim to …
Theoretical Investigation of para Amino-Dichloro Chalcone Isomers. Part II: A DFT Structure–Stability Study of the FMO and NLO Properties
HA Hussein, GF Fadhil - ACS omega, 2023 - ACS Publications
The density functional theory (DFT) method using the functional hybrid (B3LYP) and 6-311G
(d, p) basis set was utilized for the geometry optimization with dispersion correction …
(d, p) basis set was utilized for the geometry optimization with dispersion correction …
Synthesis, electrochemical and classical evaluation of the antioxidant activity of three α-aminophosphonic acids: experimental and theoretical investigation
Three α-aminophosphonic acids; namely N-Ethyliminodimethylenediphosphonic acid (N-
EDMPA), N-Propyliminodimethylenediphosphonic acid (N-PDMPA) and Ethylenediamine …
EDMPA), N-Propyliminodimethylenediphosphonic acid (N-PDMPA) and Ethylenediamine …
Experimental and theoretical (FT-IR, FT-Raman, UV–vis, NMR) spectroscopic analysis and first order hyperpolarizability studies of non-linear optical material:(2E)-3-[4 …
A combined experimental and theoretical investigation on FT-IR, FT-Raman, NMR, UV–vis
spectra of a chalcone derivative (2E)-3-[4-(methylsulfanyl) phenyl]-1-(4-nitrophenyl) prop-2 …
spectra of a chalcone derivative (2E)-3-[4-(methylsulfanyl) phenyl]-1-(4-nitrophenyl) prop-2 …
Synthesis, antibacterial screening and DFT studies of series of α-amino-phosphonates derivatives from aminophenols
A series of α-aminophosphonate derivatives containing aminophenol moiety have been
synthesized and evaluated for their antibacterial activities against two clinical strains Gram …
synthesized and evaluated for their antibacterial activities against two clinical strains Gram …