QSAR Study of ORL1 Agonist Analgesic Effect of Some Imidazoles with Molecular Descriptors

Imidazole and its derivates represent an interesting source of study for researchers for more than a century and was recently studied for their analgesic effect by ORL-1 receptor agonist effect on. In the theoretical study we used molecular mechanics programs and we characterized the structural properties for a series of ten imidazoles. The selected physico-chemical descriptors were: the HOMO and LUMO frontier orbitals, the dipole moment, the heat of formation, the total energy of the molecule, the ionization energy, the surface area and the molecular volume. From the correlation study we noticed the dependence between the analgesic effect and the total energy, the area of the molecular surface and the molecular volume.

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QSPR Correlation of Physico-chemical Descriptors with the Molecular Surface Area and Rf of Ten Polyphenolic Compounds, Separated from Vegetal Extracts by TLC

Revista de Chimie ◽

10.37358/rc.17.8.5763 ◽

2017 ◽

Vol 68 (8) ◽

pp. 1776-1779

Author(s):

Renata Maria Varut ◽

Luciana Teodora Rotaru ◽

Marius Ciprian Varut

Keyword(s):

Surface Area ◽

Water Solubility ◽

Heat Of Formation ◽

Proton Donor ◽

Polyphenolic Compounds ◽

Molecular Surface ◽

Potential Health ◽

Molecular Surface Area ◽

Physico Chemical ◽

Chemical Descriptors

Polyphenols are important constituents of plants, being demonstrated that long term consumption of them have potential health benefits as antioxidant. In the experimental part of the study we separated ten polyphenolic compounds by thin layer chromatography (TLC) from hydroalcoholic hypoglycemic plant extracts (Ericaceae family). In the theoretical study part we consider important to characterize the structural properties of the substances using molecular mechanics studies. The selected physico-chemical descriptors were: HOMO and LUMO orbitals frontier, water solubility, partition coefficient, dipole moment, heat of formation, stabilization energy of the molecule and number of proton donor groups. We realized a comparative QSPR regression correlation study of molecular surface area and Rf with the selected desriptors. From studies we observed the relationship between the two parameters Rf and MSA, which correlates very well with common descriptors.

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Wiener Indices and Molecular Surfaces

Zeitschrift für Naturforschung A ◽

10.1515/zna-1995-0707 ◽

1995 ◽

Vol 50 (7) ◽

pp. 669-671 ◽

Cited By ~ 7

Author(s):

Ivan Gutmana ◽

Tamás Körtvélyesi

Keyword(s):

Volume Ratio ◽

Wiener Index ◽

Molecular Surface ◽

Molecular Volume ◽

Saturated Hydrocarbons ◽

Molecular Surfaces ◽

Physico Chemical ◽

First Time

A correlation between the Wiener index (W) and the molecular surface of the respective alkane is established for the first time. This correlation is curvilinear and not particularly good. W is only weakly correlated to molecular volume of saturated hydrocarbons and does not reflect at all their surface-to-volume ratio. By this a long-existing controversy concerning the physico-chemical interpretation of W is resolved.

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DFT Based QSAR Study of Enzyme Ribonucleoside Diphosphate Reductase

E-Journal of Chemistry ◽

10.1155/2010/254539 ◽

2010 ◽

Vol 7 (3) ◽

pp. 953-961 ◽

Cited By ~ 1

Author(s):

Mohiuddin Ansari ◽

Ahmad Khalid Raza Khan ◽

Suhail Ahmad Khan

Keyword(s):

Total Energy ◽

Chemical Potential ◽

Linear Regression Analysis ◽

Dft Method ◽

Multiple Linear Regression Analysis ◽

Heat Of Formation ◽

Regression Equations ◽

Quantum Chemical Descriptors ◽

Qsar Study ◽

Ribonucleoside Diphosphate Reductase

Quantum chemical descriptors such as heat of formation, energy of HOMO, total energy, absolute hardness and chemical potential in different combinations have been used to develop QSAR models of inhibitors of enzyme ribonucleoside diphosphate reductase, RDR. The inhibitors are mainly derivatives of 1-formylisoquinoline thiosemicarbazone and 2-formylpyridine thiosemicarbazone. The values of various descriptors have been evaluated with the help of Win MOPAC 7.21 software using DFT method. Multiple linear regression analysis has been made with the help of above mentioned descriptors using the same software. Regression equations have been found to be successful models as indicated by the regression coefficientr2having the value as high as 0.96 and cross validation coefficientrCV2having the value approaching 0.95. The value of these two coefficients is indicative of high order of reliability for the proposed prediction. The results obtained are also validated on account of the closeness of observed and predicted inhibitory activities. The best combination of descriptors is heat of formation, total energy and energy of HOMO. Thus the prediction of suitability of inhibitors of the enzyme RDR can be made with the help of the best regression equation.

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QSAR study of unsymmetrical aromatic disulfides as potent avian SARS-CoV main protease inhibitors using quantum chemical descriptors and statistical methods

Chemometrics and Intelligent Laboratory Systems ◽

10.1016/j.chemolab.2021.104266 ◽

2021 ◽

Vol 210 ◽

pp. 104266 ◽

Cited By ~ 1

Author(s):

Samir Chtita ◽

Assia Belhassan ◽

Mohamed Bakhouch ◽

Abdelali Idrissi Taourati ◽

Adnane Aouidate ◽

...

Keyword(s):

Protease Inhibitors ◽

Statistical Methods ◽

Quantum Chemical ◽

Quantum Chemical Descriptors ◽

Qsar Study ◽

Main Protease ◽

Chemical Descriptors

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Thermodynamic investigation of promethazine, loratadine, cetirizine and buclizine as antihistamine drugs; monte carlo and semi-empirical studies

Nexo Revista Científica ◽

10.5377/nexo.v33i01.10050 ◽

2020 ◽

Vol 33 (01) ◽

pp. 94-108

Author(s):

Mina Zakeri ◽

Majid Monajjemi ◽

Ali Ebrahimi

Keyword(s):

Total Energy ◽

Frequency Analysis ◽

Empirical Studies ◽

Zero Point ◽

Heat Of Formation ◽

Electronic Energy ◽

Basis Set ◽

Amber Force Field ◽

Environment Temperature ◽

Semi Empirical

In this article, we discussed about four antihistamine drug called promethazine, loratadine, cetirizine and buclizine. Promethazine in this list is the only one in first generation antihistamine classification with CNS sedation effect and the other three belongs to second generation antihistamine group which are non-sedation and used to treat in many different anti-allergenic fields. In the following we optimized potential, kinetic and total energy of these molecules at body temperature (310 k˚) and environment temperature (298 k ˚) using Mont Carlo method in Amber force field in 500 ns. The quantum mechanics calculations and molecular structure of these molecules investigated using B3LYP level of theory with 6-31 G (d) as a basis set. Theoretical computations were performed to study thermodynamic parameters and frequency analysis. Electronic, thermal, zero point and gibs free energy and enthalpy were estimated in frequency analysis. Semi empirical computations were summarized to pm3 method and different energy parameters (total energy, Binding Energy, Isolated Atomic Energy, Electronic Energy, Core–Core Interaction and Heat of Formation.

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in silico Quest Guided by Physico-Chemical Descriptors of Bedaquiline for New Scaffolds with Potential Inhibitory Capacity against Homology Model of Mycobacterium F1F0 ATP Synthase

Asian Journal of Chemistry ◽

10.14233/ajchem.2018.21145 ◽

2018 ◽

Vol 30 (4) ◽

pp. 904-912 ◽

Cited By ~ 1

Author(s):

Rama Krishna Munnaluri ◽

Vijjulatha Manga

Keyword(s):

Atp Synthase ◽

In Silico ◽

Homology Model ◽

Inhibitory Capacity ◽

Physico Chemical ◽

Chemical Descriptors ◽

F1f0 Atp Synthase

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Master Program in Physical Cardiochemistry

Cardiology and Angiology An International Journal ◽

10.9734/ca/2020/v9i430144 ◽

2020 ◽

pp. 28-33

Author(s):

Anaclet B. Kunyima ◽

Séraphin N. Lusamba ◽

Papy K. Kunyima

Keyword(s):

Total Energy ◽

Cardiac Muscle ◽

General Circulation ◽

Thermodynamic System ◽

Medical Sciences ◽

Master Program ◽

Energy Quantization ◽

Physico Chemical ◽

Scientific World ◽

Circulation Distribution

Background: The heart acting analysis leads to necessity of total energy quantization needful for its life from the cellular metabolism (Keith Flack node). This energy is mainly distributed to make possible the cardiac muscle acting (Electrocardiogram) and to circulate the blood in aorta to be ultimately poured out the small circulation in upstream of general circulation, distribution obeying Lusamba diagram. A model has been elaborated to choose a thermodynamic system (KUNYIMA Chart) on which the needful energy of blood flow has been assessed. It stays to quantify the vital energy for the electrification of cardiac muscle (ECG) in order to have a definitive idea on total energy from Keith Flack node. Each heart failure demands energetic knowledge of Keith Flack node and the energetic repartition of ventricles shrinkages. Aim and Objective: Presentation master program in cardiochemistry (new discipline) and Lusamba diagram to scientific world. Methodology: Observation, documentary research and calculations have been used. Results: Physico-chemical and thermoexergetic grounds of heart acting have been published elsewhere and allowed thus to conceive this program. Conclusion: Physical Cardiochemistry (PCC) is therefore a set of physico-chemical and thermoexergetic grounds of heart acting. It backs up the bio-medical sciences and helps in one sense to the comprehension of certain energetic phenomena occurring in the cardiac system. Therefore, this large knowledge will help physicians to efficient prescriptions for an effective energetic and appropriate supplying. It is supposed evidently that future cardiac healing will essentially be energetic.

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Study of Pyrimidine-4-carboxamide Derivatives as HIV-1 Integrase Inhibitors Using QSAR and DFT Calculations

International Journal of Quantitative Structure-Property Relationships ◽

10.4018/ijqspr.2018010107 ◽

2018 ◽

Vol 3 (1) ◽

pp. 119-133 ◽

Cited By ~ 1

Author(s):

B. Elidrissi ◽

A. Ousaa ◽

M. Ghamali ◽

S. Chtita ◽

M. A. Ajana ◽

...

Keyword(s):

Density Functional ◽

External Validation ◽

Quantitative Structure Activity Relationship ◽

Ann Model ◽

Qsar Study ◽

Test Set ◽

Physico Chemical ◽

Pca Method ◽

Artificial Neural Network Ann ◽

Hiv 1

A Quantitative Structure–Activity Relationship (QSAR) study was performed to predict HIV-1 integrase inhibition activity (pIC50) of thirty-five 5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxamide compounds using the electronic and physico-chemical descriptors computed respectively, with Gaussian 03W and ACD/ChemSketch programs. The structures of all compounds were optimized using the hybrid Density Functional Theory (DFT) at the B3LYP/6-31G(d) level of theory. In both approaches, 28 compounds were assigned as the training set and the rest as the test set. These compounds were analyzed by the principal components analysis (PCA) method, the descendant Multiple Linear Regression (MLR) analyses and the Artificial Neural Network (ANN). The robustness of the obtained models was assessed by leave-many-out cross-validation, and external validation through a test set. This study shows that the MLR has served marginally better to predict pIC50 activity, when compared with the results given by predictions made with a (4-3-1) ANN model.

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