Thermodynamic and Solvent Effect on Dynamic Structures of Nano Bilayer-Cell Membrane: Hydrogen Bonding Study

Моллаамин, Ф.; Ilkhani, Alireza; Sakhaei, Neda; Bonsakhteh, Behnaz; Faridchehr, Afsaneh; Tohidi, Sogand; Monajjemi, Majid

doi:10.1166/jctn.2015.4092

Cited by 35 publications

(13 citation statements)

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“…Even though this implies a less accurate description of the solute-solvent interface, this approximation simplifies the evaluation of energy formatives in geometry optimizations, and frequency analysis. Moreover, Cramer and Truhlar improved this model at the dipole level [37][38][39][40][41]. In fact, a cavity must have a physical sense such as Onsager model, and has a mathematical ability as often happened in other descriptions of solvent impacts [42].…”

Section: Theoretical Background Materials and Methodsmentioning

confidence: 99%

TREATING OMICRON BA.4 & BA.5 VIA HERBAL ANTIOXIDANT ASAFOETIDA: A DFT STUDY OF CARBON NANOCARRIER IN DRUG DELIVERY

Моллаамин

Shahriari

Monajjemi

2023

J. Chil. Chem. Soc.

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Currently, the results of researches have exhibited that Omicron sub-lineages BA.4 and BA.5, evaluated to BA.1 and BA.2, deserted neutralization from sera of triple vaccinated particulars to a bigger extension. Therefore, a novel wave of Omicron virus has appeared driven by BA.4 & BA.5 subvariants. Nanocarriers contain carbon atoms with functional nanostructures, which not only help the improved mechanical properties but also indicate the bioactivities for regulating cell status. In this research, asafoetida as a medicinal plant can be applied in treatment for Omicron subvariants BA.4 and BA.5 through adsorbing of its effective compound of ferulic acid on the surface of (6,6) armchair single-walled carbon nanotube as the drug delivery model due to direct electron transfer principle which has been studied by density functional theory (DFT) methods.On the other hand, it has been accomplished the B3LYP/6-311+G (d,p) level of theory to evaluate the aptitude of SWCNT for adsorbing effective compound in asafoetida medicinal plant through nuclear magnetic resonance and thermodynamic parameters. In fact, the achieved results have represented that the feasibility of using (6,6) armchair SWCNT and ferulic acid becomes the norm in drug delivery system which has been attained by quantum calculations due to physico-chemical properties of NMR, IR and UV-VIS spectroscopy. Besides, the energy gap analysis of HOMO-LUMO has illustrated the charge distribution in the frontier molecular orbitals of ferulic acid in asafoetida drug through adsorption on the surface of (6,6) armchair carbon nanotube (CNT).

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Section: Theoretical Background Materials and Methodsmentioning

confidence: 99%

TREATING OMICRON BA.4 & BA.5 VIA HERBAL ANTIOXIDANT ASAFOETIDA: A DFT STUDY OF CARBON NANOCARRIER IN DRUG DELIVERY

Моллаамин

Shahriari

Monajjemi

2023

J. Chil. Chem. Soc.

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“…The different approaches in modeling and simulation exhibit the path which can generate a usual model at a particular temperature by evaluating all physical and chemical attributes based on the partition function amounts [68][69][70][71][72][73][74][75][76] .…”

Section: Methodsmentioning

confidence: 99%

Characterizing the structural and physicochemical properties of medicinal plants as a proposal for treating of viral malady

Mollaamin

2023

Trends Immunother

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Regarding coronavirus disease (COVID-19) pandemic, this research article wants to study some herbals as the probable therapy for this disease. Cinnamon leaves, curcuma longa (turmeric), ginger, mentha pulegium (pennyroyal), rosemary, salvia divinorum and thyme including some principal chemical compounds of cynnamil, curcumin, gingerol, pulegone, rosmarinic acid, salvinorina A and thymol, respectively, as a probable anti COVID-19 receptor have been selected. The possible roles of these medicinal plants in COVID-19 treatment have been carried out through quantum sensing methods. Formation of hydrogen bonding between principal substances selected in COVID-19 natural drugs bound to Tyrosine-Methionine-Histidine (Tyr-Met-His) or (TMH) (the database amino acids fragment) as the active area of the COVID-19 protein has been evaluated. In fact, it has been exhibited the role of oxygen, nitrogen, and hydrogen atoms in the active sites of these anti-virus medications towards hydrogen bonding in the active site if “TMH” protein. The physical and chemical attributes of nuclear magnetic resonance, vibrational frequency, the highest occupied molecular orbital energy and the lowest unoccupied molecular orbital energy, partial charges and spin density and have been accomplished using density functional theory (DFT) method and 6-311+G (2d,p) basis set by Gaussian 16 revision C.01 program toward the industry of drug design. This research has exhibited that there is a relative agreement among the results that these medicinal plants could be efficient against COVID-19 symptoms.

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“…The LUMO, HOMO, band energy gap (∆E) and other quantities distributions of CO, CO2, NO, and NO2 on the surfaces of Ti-SiC_sh as the gas detector systems denote that the gas adsorption procedure scatters the electrons of the system (Table 4). The energy gap between HOMO and LUMO has represented the transporting of molecular electrical characters [68] . On the other hand, the difference between HOMO and LUMO has exhibited that the effect of the adsorption process on the electronic behavior of CO, CO2, NO, and NO2 on the surfaces of Ti-SiC_sh nanosheet (Table 4).…”

Section: Analysis Of Homo and Lumomentioning

confidence: 99%

Titanium-doped graphite-type silicon carbide biosensor for detecting and eliminating gaseous pollution: A green chemistry approach by molecular simulation study

Mollaamin

2023

Appl. Chem. Eng.

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Regarding thermal strength, chemical stability and surface reactivity of silicon carbide (SiC), it is possible to allocate it as a suitable gas detector for commercial application. Therefore, this research was focused on the investigation of the chemo-resistivity properties of SiC nanosheet through doping with the transition metal. Thermochemical, electric and magnetic properties of titanium (Ti)-doped graphene-like monolayer silicon carbide (SiC) sheet have been studied by the first-principles methods based on the density functional theory (DFT) for scavenging of gas molecules of CO, CO2, NO, NO2. The results recommend that the adsorption of these gas molecules on Ti-embedded monolayer SiC sheet is more energetically desired than that on the pristine ones. Gas molecules of CO, CO2, NO, NO2 have been adsorbed on the Ti site of doped monolayer SiC through the formation of covalent bonds. The assumption of chemical adsorptions has been approved by the projected density of states (PDOS) and charge density difference plots. Charge density difference calculations also indicate that the electronic densities were mainly accumulated on the adsorbate of CO, CO2, NO, NO2 gas molecules. The results in this investigation can indicate the competence of transition metal doped silicon carbide nanosheet in sensor devices.

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Thermodynamic and Solvent Effect on Dynamic Structures of Nano Bilayer-Cell Membrane: Hydrogen Bonding Study

Cited by 35 publications

References 0 publications

TREATING OMICRON BA.4 & BA.5 VIA HERBAL ANTIOXIDANT ASAFOETIDA: A DFT STUDY OF CARBON NANOCARRIER IN DRUG DELIVERY

TREATING OMICRON BA.4 & BA.5 VIA HERBAL ANTIOXIDANT ASAFOETIDA: A DFT STUDY OF CARBON NANOCARRIER IN DRUG DELIVERY

Characterizing the structural and physicochemical properties of medicinal plants as a proposal for treating of viral malady

Titanium-doped graphite-type silicon carbide biosensor for detecting and eliminating gaseous pollution: A green chemistry approach by molecular simulation study

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Thermodynamic and Solvent Effect on Dynamic Structures of Nano Bilayer-Cell Membrane: Hydrogen Bonding Study

Cited by 35 publications

References 0 publications

TREATING OMICRON BA.4 &amp; BA.5 VIA HERBAL ANTIOXIDANT ASAFOETIDA: A DFT STUDY OF CARBON NANOCARRIER IN DRUG DELIVERY

TREATING OMICRON BA.4 &amp; BA.5 VIA HERBAL ANTIOXIDANT ASAFOETIDA: A DFT STUDY OF CARBON NANOCARRIER IN DRUG DELIVERY

Characterizing the structural and physicochemical properties of medicinal plants as a proposal for treating of viral malady

Titanium-doped graphite-type silicon carbide biosensor for detecting and eliminating gaseous pollution: A green chemistry approach by molecular simulation study

Contact Info

Product

Resources

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TREATING OMICRON BA.4 & BA.5 VIA HERBAL ANTIOXIDANT ASAFOETIDA: A DFT STUDY OF CARBON NANOCARRIER IN DRUG DELIVERY

TREATING OMICRON BA.4 & BA.5 VIA HERBAL ANTIOXIDANT ASAFOETIDA: A DFT STUDY OF CARBON NANOCARRIER IN DRUG DELIVERY