Configuration and molecular structure of 5-chloro-N-(4-sulfamoylbenzyl) salicylamide derivatives

Corn silk (CS) is a protein/ cellulosic agricultural waste. Due to its documented beneficial medical applications; corn silk aqueous extract was greenly prepared. FTIR spectroscopic analyses are conducted for three fractions of CS, then a model is prepared to simulate CS molecular structure. Based on FTIR analyses, a model is described as composite of dehydrated alanine unit lignin unit and two cellulose units with metal oxides namely MgO and CuO. Some important descriptors were calculated with Quantitative structure–activity relationship QSAR calculations. Then quantum mechanical calculations were conducted. Molecular modeling data indicated the CS applicability for several biomedical applications due to its active sites proved by electrostatic potential. The results confirmed the suitability of CS as promising tool for many biological applications.

“…The studied model molecule is subjected to energy minimization using Gaussian 09 sofcode [29]. The modeling program is implemented in personal computer.…”

Section: Calculations Detailsmentioning

confidence: 99%

Spectroscopic and modeling analyses of bimolecular structure of corn silk

2019

“…Molecular modelling with different methods and levels is widely used to investigate different molecular properties including structure, dynamics, surface properties, and thermodynamics of huge number of systems [1][2][3][4]. Such class of computational methods is now routinely used to model or mimic the behavior of molecules to investigate their physical, chemical and biological features in different fields of science and applications [5][6][7][8][9][10][11]. Among the amazing properties investigated with molecular modeling, the molecular electrostatic potential (MESP).…”

Section: Introductionmentioning

confidence: 99%

Mapping molecular electrostatic potential for heme interacting with nano metal oxides

2020

Interacting various living components with several materials in the gaseous nanoscale form has been of great concern as they are utilized in different life aspects. This work is conducted to assess the impact of interacting heme molecule, the main constituent of blood hemoglobin, with various common and non-common divalent molecules such as O2, CO2, CO, MgO, CoO, NiO, CuO and ZnO. Calculations are calculated at DFT high theoretical level using B3LYP/SDD method. In addition, molecular electrostatic potential (MESP) maps are constructed. Results demonstrate that interacting heme with proposed various structures lowers their energies reflecting more stability. However, the addition of non-familiar species to heme makes it more stable that may affect its transportation function for O2 and CO2 in the presence of these toxic materials in the gaseous state. The calculated TDM of the various proposed structures indicates that they are all more reactive than heme, since TDM of all of them are larger than that of pure heme. MESP maps show that extreme negative electrostatic regions are concentrated around C=O group of terminal carboxyl groups suggesting electrophilic interactions to take place there while positive regions are found around Fe central atom and on the circumference of all the proposed structures that are occupied by H atoms increasing the probability of nucleophilic reactions in these regions. Therefore, presence of such hazardous materials in the gaseous nanoscale may impact negatively the transportation function of heme.

“…Recently many researchers devoted their work to study the hydration and different functions of glucose [22][23][24]. Modeling materials with density functional theory level is not limited to biological molecules [25][26][27] but also covering many other emerging and new materials [28][29][30]. Based upon this consideration the present computational work is conducted with DFT to study the hydration of glucose.…”

Section: Introductionmentioning

confidence: 99%

Effect of hydration on the physical properties of glucose

2019

The effect of hydration on the electronic properties of glucose (Gl) is studied by quantum mechanics by using DFT procedures atB3LYP/6-31g(d,p). Total dipole moment, the highest and the lowest occupied molecular orbital (HOMO/LUMO band gap energy) and molecular electrostatic potentials (ESPs) are calculated at the same level of theory for all model molecules. The results indicated that there is an enhancement in the electronic properties of Gl where TDM of Gl is increased from2.5454Debye to 4.3157Debye while HOMO/LUMO band gap energy is decreased from 13.0994 eV to 3.2749 eV. Also, the calculated ESP results are indicated that the electro-negativity is increased due to hydration which means that the reactivity is increased and hence the electronic properties are improved.