Synthesis, crystal structure, vibrational spectral investigation, intermolecular interactions, chemical reactivity, NLO properties and molecular docking analysis on (E)-N …
In this research, we have compared theoretical and experimental results such as the
molecular structure, vibration frequencies, UV-Vis, chemical shift values of 1 H and 13 C …
molecular structure, vibration frequencies, UV-Vis, chemical shift values of 1 H and 13 C …
Intermolecular interactions in ethanol solution of OABA: Raman, FTIR, DFT, M062X, MEP, NBO, FMO, AIM, NCI, RDG analysis
This study describes the effect of ethanol on the vibrational modes of ortho-aminobenzoic
acid (OABA) using Raman and FTIR spectroscopy. The intermolecular interactions between …
acid (OABA) using Raman and FTIR spectroscopy. The intermolecular interactions between …
DFT calculations on molecular structures, HOMO–LUMO study, reactivity descriptors and spectral analyses of newly synthesized diorganotin (IV) 2 …
VK Choudhary, AK Bhatt, D Dash… - Journal of …, 2019 - Wiley Online Library
The gas‐phase‐optimized geometry of newly synthesized and characterized diorganotin
(IV) 2‐chloridophenylacetohydroxamate complexes of composition [Me2Sn (HL) 2](I) and [n …
(IV) 2‐chloridophenylacetohydroxamate complexes of composition [Me2Sn (HL) 2](I) and [n …
[HTML][HTML] DFT and molecular docking study of chloroquine derivatives as antiviral to coronavirus COVID-19
O Noureddine, N Issaoui, O Al-Dossary - Journal of King Saud University …, 2021 - Elsevier
The recently emerged COVID-19 virus caused hundreds of thousands of deaths and
instigated a widespread fear, threatening the world's most advanced health security. In …
instigated a widespread fear, threatening the world's most advanced health security. In …
1, 2, 3-Triazoles of 8-hydroxyquinoline and HBT: Synthesis and studies (DNA binding, antimicrobial, molecular docking, ADME, and DFT)
A new series of 1, 2, 3-triazole hybrids containing either 2-or 4-hydroxyphenyl benzothiazole
(2-or 4-HBT) and naphthalen-1-ol or 8-hydroxyquinoline (8-HQ) was synthesized in high …
(2-or 4-HBT) and naphthalen-1-ol or 8-hydroxyquinoline (8-HQ) was synthesized in high …
Selective heavy metal removal and water purification by microfluidically-generated chitosan microspheres: Characteristics, modeling and application
Many industrial wastewater streams contain heavy metals, posing serious and irreversible
damage to humans and living organisms, even at low concentrations due to their high …
damage to humans and living organisms, even at low concentrations due to their high …
DFT study of therapeutic potential of graphitic carbon nitride (g-C3N4) as a new drug delivery system for carboplatin to treat cancer
M Shamim, M Perveen, S Nazir, M Hussnain… - Journal of Molecular …, 2021 - Elsevier
DFT studies were performed to evaluate the chemotherapeutic potential of gC 3 N 4 as a
drug carrier for carboplatin in cancer treatment. The optimized, electronic and excited-state …
drug carrier for carboplatin in cancer treatment. The optimized, electronic and excited-state …
Novel α-aminophosphonate derivates synthesis, theoretical calculation, Molecular docking, and in silico prediction of potential inhibition of SARS-CoV-2
Abstract Using the Density Functional Theory approach and in silico docking, the current
study analyzes the inhibitory role of a novel α-aminophosphonate derivative against SARS …
study analyzes the inhibitory role of a novel α-aminophosphonate derivative against SARS …
New azo-azomethine derivatives: Synthesis, characterization, computational, solvatochromic UV‒Vis absorption and antibacterial studies
D muhammed Aziz, SA Hassan, DM Mamand… - Journal of Molecular …, 2023 - Elsevier
In this research investigation, new azo-azomethine derivatives (3a-j) were synthesized by a
conventional azo coupling process at 0–5° C. Several spectroscopic methods, including FT …
conventional azo coupling process at 0–5° C. Several spectroscopic methods, including FT …
Novel 1, 3, 5-triazine-based pyrazole derivatives as potential antitumor agents and EFGR kinase inhibitors: Synthesis, cytotoxicity, DNA binding, molecular docking …
We herein report the design and synthesis of new 1, 3, 5-triazine-based pyrazole derivatives
(5a–i) with anticancer activity targeting the epidermal growth factor (EGFR) tyrosine kinase …
(5a–i) with anticancer activity targeting the epidermal growth factor (EGFR) tyrosine kinase …