Theoretical Interpretation by DFT and Docking studies
Hirshfeld Surface Analysis, DFT Studies, Docking Studies and Antimicrobial Activities of Cobalt Complex of Triple Sulfa Drugs Constituent Sulfamerazine with Secondary ligand Pyridine
... ABSTRACT: Bond length and bond angles of cobalt complex of sulfamerazine with secondary ligand pyridine have been calculated by using B3LYP* method and compared with X-ray data. Molecular properties such as Homo-Lumo ...
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DFT and Docking Studies on Anti Leukemia Activities of Selected Flavonoids
... ABSTRACT Flavonoids are polyphenolic compounds which have beneficial effects for health and might be considered as potential therapeutic agents. Anticancer activities of some selected flavonoids against leukemia cell ...
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Pyridyl thiosemicarbazide: synthesis, crystal structure, DFT/B3LYP, molecular docking studies and its biological investigations
... studies using B3LYP, molecular interaction docking stud- ies and biological applications of N-(pyridin-2-yl)hydra- zinecarbothioamide. This study aims to investigate the stability of different isomers ...
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Synthesis, Crystal Structure, DFT studies, Docking Studies and Fluorescent Properties of 2-(Adamantan-1-yl)-2 H-isoindole-1-carbonitrile
... perform docking experiments to elucidate the potential biological binding interactions and further explore its fluorescent ...These studies will provide valuable information that may be used to develop ...
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DFT QSAR and Docking Studies of 2 [5 (aryloxymethyl) 1,3,4 oxadiazol 2 ylsulfanyl] acetic acids Derivatives against Bacillus subtilis
... Keywords: 2-[5-(aryloxymethyl)-1,3,4-oxadiazol-2-ylsulfanyl] acetic acids derivatives, DFT-QSAR, Molecular docking INTRODUCTION Bacteria are most numerous organism formed in the universe. They are commonly ...
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Spectral, DFT calculations, biological and molecular docking studies of 2-[(thiophen-2-ylsulfanyl)methyl]-1H-benzimidazole based metal (II) complexes
... We have shown that in the resultant effect on a droplet due to an external electric field and the field induced due to the central dipole, the rate of nucleation [r] ...
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Theoretical Investigation on Biological Activity of Phenacetin and Its Derivatives via DFT and Docking Approach
... In this work, seven molecules were subjected to calculation by using quantum chemical method (QCM) through density functional theory (DFT) method which were further used for docking studies. Thus, ...
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Computational Studies of Some Hydrazone Derivatives as Antibacterial Agent: DFT and Docking Methods
... including docking studies are increasingly being used to evaluate molecules that have drug-like properties with a view to minimizing waste of money, time and ...
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Molecular Docking, Pharmacokinetic, and DFT Calculation of Naproxen and its Degradants
... 5. Reddy PS, Sait S, Hotha KK (2013) Estimation of Naproxen related substances in sumatriptan succinate and Naproxen sodium tablets by UPLC. Asian Journal of Chemistry 25: 9717-9721. 6. Aktar S, Khan MF, Rahman MM, ...
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Theoretical Bio Estimation of 1,2,3 triazolo[4,5 d]pyrimidine Hybrids using DFT, Multiple Linear Regression (MLR) and Docking Approaches
... Molecular Docking The result obtained for docking studies revealed the compound with ability to inhibit Esophageal cancer cell line via the calculated binding ...
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DFT and Molecular Docking Investigation of Potential Anticancer Properties of Some Flavonoids
... a DFT and docking studies on the anticancer activities of some selected flavonoids from literature [16], namely luteolin, apigenin, chrysin, quercetin, galangin, hesperetin, naringenin, taxifolin, ...
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Structural conversion of an oxazolidine ligand upon treatment with copper(I) and (II) halides; structural, spectral, theoretical and docking studies
... 3.3. Theoretical studies of AEPC and 1 Study of the literature revealed that of the two possible N py N oxa - and N py O oxa -donor modes for 2-(pyridin-2-yl)oxazolidine-based ligands, the N 2 -donor mode ...
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Studies of some metal ions complexes and her antimi crobial activity by DFT and molecular Docking
... molecular docking of these complex and penicillin binding proteins (PBPs) for the best complex of the enzyme with the metal complex to discover new ...conceptual DFT and molecular docking using the ...
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Theoretical studies on corrosion inhibition efficiency of pyridine carbonyl derivatives using DFT method
... PYCARS have one S atom outside the ring have negative charge, but the S in the five membered ring gets positive charge is due to the delocalization of electron current in the ring. The charges on the N and S atoms of ...
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Molecular docking studies and theoretical investigation of anti-novel corona activity of chloroquine and its derivatives
... molecular docking studies with PDB ID 6LU7 were carried out using certain well known chloroquine and its derivatives viz Hydroxychloroquine ...Molecular docking has been done in order to search the ...
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Conformation of Gemcitabine: An Experimental NMR and Theoretical DFT Study
... constant DFT studies have the best results for closely related systems, and this is the basic problem of these NMR parameters in the conforma- tional studies ...
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In silico DFT and ADME studies of Dehydrostenine A
... calculations as well as a visualization made possible thanks to VTK 17 . The illustration in Figure-3 clearly shows the main points of divergence between the optimized structure (red) and the crystalline one (green). The ...
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Theoretical Studies on the Electronic Properties and the Chemical Bonding. of Transition Metal Complexes using DFT and Ligand Field Theory
... the interpretation of exchange coupling in the bis-µ- hydroxo-bridged dimer of Cu(II) and to the description of the quadruple metal-metal bond in Re 2 Cl 8 2- ...the DFT supported Ligand Field Theory ...
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Theoretical investigation of the molecular structure and molecular docking of naratriptan
... Migraine is a common neurovascular disorder, 1,2 characterized by moderate to severe headaches, which in some cases are accompanied by dizziness, nausea, 2,3 hypersensitivity to light, sounds, and odors 2 . According to ...
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Studies in Theoretical Psycholinguistics
... actual interpretation than other traditional methods such as the truth-value judgment task, therefore more appropriate to test language comprehension of ...the interpretation of scalar ...