New α-Hydrazinophosphonic acid: synthesis, characterization, DFT study and in silico prediction of its potential inhibition of SARS-CoV-2 main protease
A new α-Hydrazinophosphonic acid (HDZPA) has been synthesized and its molecular
structure was determined using spectroscopic methods. The Density Functional Theory …
structure was determined using spectroscopic methods. The Density Functional Theory …
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 …
Spectral characterization, thermochemical studies, periodic SAPT calculations and detailed quantum mechanical profiling various physico-chemical properties of 3, 4 …
K Haruna, VS Kumar, SJ Armaković… - … Acta Part A: Molecular …, 2020 - Elsevier
A set of experimental and computational techniques have been applied for the
understanding of fundamental spectroscopic and reactive properties of 3-(3, 4 …
understanding of fundamental spectroscopic and reactive properties of 3-(3, 4 …
Synthesis, Characterization, Spectroscopic, Thermal and Biological Studies for New Complexes with N1, N2-bis (3-hydroxyphenyl) Oxalamide
A Ali Salih Al-Hamdani, T AM Al-Alwany… - Egyptian Journal of …, 2023 - journals.ekb.eg
The synthesis, characterization and thermal analysis of mononuclear M (ӀӀ)[M= Mn (II), Co
(II), Ni (II), and Pd (II)] or M (ӀⅤ)[M= VO (II) and Pt (IV)] complexes with the ligand namely …
(II), Ni (II), and Pd (II)] or M (ӀⅤ)[M= VO (II) and Pt (IV)] complexes with the ligand namely …
[PDF][PDF] Quantum chemical study of Hydroxychloroquine and Chloroquine drugs used as a treatment of COVID-19
Two drugs have been authorized by the Algerian health Ministry to be used in Algeria to
treat coronavirus disease 2019 (COVID-19) patients, once is Hydroxychloroquine (HCQ) …
treat coronavirus disease 2019 (COVID-19) patients, once is Hydroxychloroquine (HCQ) …
A comparative theoretical study on the biological activity, chemical reactivity, and coordination ability of dichloro-substituted (1, 3-thiazol-2-yl) acetamides
AK Srivastava, N Misra - Canadian Journal of Chemistry, 2014 - cdnsciencepub.com
We present a theoretical study on three dichloro-substituted (1, 3-thiazol-2-yl) acetamides
using the first principle density functional approach. Natural bonding orbital analysis is used …
using the first principle density functional approach. Natural bonding orbital analysis is used …
Structural, spectroscopic, and in silico studies of 3-(dimethylamino)-1-(thiophen-2-yl) propan-1-ol: A potential antidepressant agent
The present study reports structural, spectroscopic signatures, reactivity parameters, and in
silico anti-depressant activity of the title compound 3-(dimethylamino)-1-(thiophen-2-yl) …
silico anti-depressant activity of the title compound 3-(dimethylamino)-1-(thiophen-2-yl) …
An analysis of structural, spectroscopic, quantum chemical and in silico studies of ethyl 3-[(pyridin-2-yl) amino] propanoate: A potential thrombin inhibitor
In the present investigation, we report an analysis of the structural, spectroscopic
characterization, reactivity parameters, topological studies, and molecular docking studies of …
characterization, reactivity parameters, topological studies, and molecular docking studies of …
Theoretical studies on the interaction between the nitrile-based inhibitors and the catalytic triad of Cathepsin K
C Pitchumani Violet Mary, R Shankar… - Journal of …, 2018 - Taylor & Francis
Computational studies on the interaction of novel inhibitor compounds with the Cathepsin K
protease have been performed to study the inhibition properties of the inhibitor compounds …
protease have been performed to study the inhibition properties of the inhibitor compounds …
Normal Modes, Molecular Orbitals and Thermochemical Analyses of 2,4 and 3,4 Dichloro Substituted Phenyl‐N‐(1,3‐thiazol‐2‐yl)acetamides: DFT Study and FTIR …
AK Srivastava, AK Pandey, B Narayana… - Journal of …, 2014 - Wiley Online Library
A detailed spectroscopic analysis of two dichloro substituted phenyl‐N‐(1, 3‐thiazol‐2‐yl)
acetamides at 2, 4 and 3, 4 positions of the phenyl ring has been carried out by using B3LYP …
acetamides at 2, 4 and 3, 4 positions of the phenyl ring has been carried out by using B3LYP …