Insights into caffeine adsorption on the surface of corannulene: A sensor study
Herein, we have performed a comprehensive computational study to explore/enlighten the
physisorption of Caffeine on the Corannulene surface. Density functional theory (DFT) and …
physisorption of Caffeine on the Corannulene surface. Density functional theory (DFT) and …
Synthesis, spectroscopic, crystal structure, DFT, hirshfeld surface and molecular docking analysis of hexahydroquinoline derivative (HQ)
A Fatima, G Khanum, DD Agrawal… - Polycyclic Aromatic …, 2023 - Taylor & Francis
The synthesis of a HQ derivative using a one-pot multicomponent synthesis is reported.
Single crystal X-Ray diffraction at 293 K was used to characterize the material, which was …
Single crystal X-Ray diffraction at 293 K was used to characterize the material, which was …
Computational evaluation of the reactivity and pharmaceutical potential of an organic amine: A DFT, molecular dynamics simulations and molecular docking approach
CS Abraham, S Muthu, JC Prasana… - … Acta Part A: Molecular …, 2019 - Elsevier
[N-(carboxymethyl) anilino] acetic acid (PIDAA) molecule has been spectroscopically
characterized and computationally investigated for its fundamental reactive properties by a …
characterized and computationally investigated for its fundamental reactive properties by a …
Synthesis, spectroscopic characterization, reactive properties by DFT calculations, molecular dynamics simulations and biological evaluation of Schiff bases tethered …
The synthesis, spectroscopic characterization, reactivity study and evaluation of antioxidant
and α-glucosidase inhibitory activities of two Schiff bases containing 1, 2, 4-triazole and …
and α-glucosidase inhibitory activities of two Schiff bases containing 1, 2, 4-triazole and …
Synthesis and spectroscopic study of three new oxadiazole derivatives with detailed computational evaluation of their reactivity and pharmaceutical potential
YS Mary, PB Miniyar, YS Mary, KS Resmi… - Journal of Molecular …, 2018 - Elsevier
Local reactivity properties and potential for application in new pharmaceutical compounds
have been addressed for the three newly synthetized oxadiazole derivatives (2-(5-(2 …
have been addressed for the three newly synthetized oxadiazole derivatives (2-(5-(2 …
Exploring the detailed spectroscopic characteristics, chemical and biological activity of two cyanopyrazine-2-carboxamide derivatives using experimental and …
This article represents the spectroscopic and computational studies of two new pyrazine
compounds. In order to establish the structure and functional nature of the compounds, we …
compounds. In order to establish the structure and functional nature of the compounds, we …
Sumanene as a delivery carrier for methimazole drug: DFT, AIM, SERS and solvent effects
Abstract In this work, Density Functional Theory (DFT) and Quantum theory of atoms-in-
molecules (QTAIM) were employed to help determine nature of binding the model graphene …
molecules (QTAIM) were employed to help determine nature of binding the model graphene …
Hybrid and bioactive cocrystals of pyrazinamide with hydroxybenzoic acids: detailed study of structure, spectroscopic characteristics, other potential applications and …
JS Al-Otaibi, YS Mary, S Armaković… - Journal of Molecular …, 2020 - Elsevier
Three cocrystals of pyrazinamide (PYZ) with 2, 4-dihydroxy benzoic acid (2, 4HBA-PYZ), 2, 6-
dihydroxybenzoic acid (2, 6HBA-PYZ) and 3, 5-dihydroxybenzoic acid (3, 5HBA-PYZ) are …
dihydroxybenzoic acid (2, 6HBA-PYZ) and 3, 5-dihydroxybenzoic acid (3, 5HBA-PYZ) are …
Molecular structure solvent–solute, electronic, topology and dynamics simulation studies on 2-[[1-(cyclopropyl methoxy)-4-hydroxy-2-oxoquinoline-3-carbonyl] amino] …
P Manikandan, M Kumar, S Chithra, A Jeelani… - Journal of Molecular …, 2023 - Elsevier
The current theoretical work analyzes the optimal structure and vibrational assignments of 2-
[[1-(cyclopropyl methox)-4-hydroxy-2-oxoquinoline-3-carbonyl] amino] acetic acid (2C2O) …
[[1-(cyclopropyl methox)-4-hydroxy-2-oxoquinoline-3-carbonyl] amino] acetic acid (2C2O) …
Sumanene as a delivery system for 5-fluorouracil drug–DFT, SAPT and MD study
In this work, density functional theory (DFT) and symmetry-adapted perturbation theory
(SAPT) calculations, together with molecular dynamics (MD) simulations, were used to study …
(SAPT) calculations, together with molecular dynamics (MD) simulations, were used to study …