جستجوی مقالات مرتبط با کلیدواژه « Computational chemistry » در نشریات گروه « شیمی »

Nonsteroidal anti-inflammatory drugs are the most commonly used drugs for the treatment of articular, bone, and muscle ailments. The most famous of them are acetaminophen, meloxicam, tenoxicam, promethazine andex. These drugs have approximately the same effects, though there are slight differences, which make some of them more suitable for some patients. In recent years, electrochemical methods have become more prominent due to advances in analytical fields due to their sensitivity, low cost, and relatively short analysis time compared to other methods. In this work, using computational chemistry, which generally solves chemistry problems using mathematical and theoretical principles, the structure of acetaminophen, meloxicam, tenoxicam, and promethazine drugs was optimized using Gaussian 09 software, and the solvation-free energy was calculated. Then the half-wave potential was obtained using physical chemistry relationships, it converts to a half-wave potential. Then, by using a cyclic voltammetry device, the half-wave potential of these drugs was practically obtained and compared with the theoretical values, and the antioxidant properties of these drugs were investigated. The half-wave potential for acetaminophen in the experimental method is 195 mV and in the computational method, 213 mV for meloxicam in the experimental method of 395 mV and in the computational method is 339 mV, for tenoxicam in the experimental method of 355 mV and in the computational method 305 mV, for promethazine in the experimental method 465 mV and in the computational method 423 mV. The more negative the half-wave potential, the more anti-oxidant property. Promethazine has the most antioxidant properties among the drugs studied.

The significance of computation as a comprehensive and powerful tool in the basic sciences, especially physics and chemistry, has provided a platform for research interests and insights in this branch of science (computational chemistry). On the other hand, human has always encountered nature through theoretical or experimental studies. With the introduction and development of computers in the last four decades, however, scientists can precisely explore various processes through computer-aided simulations and find the answer to their questions in a far simpler way. In this regard, the present article is aimed to provide a summary review of computational chemistry which is opposite the theoretical and non-computational chemistry. By reviewing the molecular simulation methods (Monte Carlo and molecular dynamics) this paper tries to offer a comprehensive picture of these concepts. The library method was employed to collect the data.

Thyme garden with the scientific name of thymus vulgaris from Lamiaceae genus has many medicinal values. Thymol is an active ingredient in the essential oil of this plant. Thymol is an important compound with many medicinal properties, one of the important properties of which is its antioxidant properties, which has led to the widespread use of this compound. In this work, using computational chemistry, which generally solves chemistry problems using mathematical and theoretical principles, the structure of thymol compound was optimized using Gaussian 09 software and using DFT functional including B3LYP with 6-31G* basis set and PCM and IEFPCM models for calculation of solvent energy. Then the half-wave potential was obtained using physical chemistry relationships, it converts to a half-wave potential. and the antioxidant properties of thymol in solvents(Ethanol, DMSO, Heptan) was investigated. The half-wave potential of thymol with PCM and IEFPCM methods, for ethanol solvent, the highest value was obtained. The more negative the half-wave potential, the more anti-oxidant property. The half-wave potential of thymol with PCM and IEFPCM methods, for ethanol solvent, the highest value was obtained. The more negative the half-wave potential, the more anti-oxidant property.