Density Functional Theory Study and Anti-Cancer Properties of Shyshaq Plant: In View Point of Nano Biotechnology

Zadeh, Mahsa Ali Akbari; Lari, Hadi; Kharghanian, Leyla; Balali, Ebrahim; Khadivi, Ramona; Yahyaei, Hooriye; Моллаамин, Ф.; Monajjemi, Majid

doi:10.1166/jctn.2015.4366

Cited by 33 publications

(15 citation statements)

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“…For carrying out a firm compound of natural medication attached to COVID-19 active site, chemical shift of nuclear magnetic resonance, vibrational frequency and intensity of the normal modes have been commutated with the "QM" methods, and the original vibrational modes have been analyzed [58][59][60][61][62][63] . The computational measurements have been carried out in variety of theoretical levels to profit the more precise balance geometrical amounts and infrared spectral information for each of the indicated substances.…”

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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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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“…Two scientists, Onsager and Kirkwood, have arranged an intention for various continuum solvation examples of a multiple expansion, MPE, of the solute charge distribution [46][47][48]. Then, Wiberg and co-workers improved Onsager-SCRF for the Gaussian program [49,50].…”

Section: Methodsmentioning

confidence: 99%

Drug Design of Medicinal Plants as a Treatment of Omicron Variant (Covid-19 Variant B.1.1.529)

Моллаамин¹,

Shahriari²,

Monajjemi³

2022

J. Chil. Chem. Soc.

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The aim of this work was identifying the physico-chemical properties of some medicinal plants which are applied in front of the Omicron Variant symptoms. In this paper, seven medicinal ingredients for the most frequently symptoms of Omicron disease containing cough, sore throat, fever, shortbreath, anorexia, muscle-joint pain, headache and Nausea-vomiting related to the fidelity level index has been run. In fact, coronaviruses (CoVs) is able to infect people and multiple types of animals through enteric, respiratory, and central nervous system maladied with considerable agents for designing anti-Omicron conjunction. In this investigation, it has been discussed the compounds of thymol, gingerol, salvinorina A, cynnamil, curcumin, pulegone and rosmarinic acid as a probable anti pandemic Omicron receptor derived from medicinal plants and herbs of thyme, ginger, salvia divinorum, cinnamon leaves, curcuma longa (turmeric), mentha pulegium (pennyroyal) and rosemary, respectively.Anti-Omicron through the H-bonding employing the physical and chemical characteristics containing heat of formation, Gibbs free energy, electronic energy, charge distribution of active parts in the hydrogen bonding, NMR estimation of medicinal ingredients jointed to the database amino acids fragment of Tyr-Met-His as the selective zone of the Omicron, positive frequency and intensity of different normal modes of these structures have been measured. On the other hand, the simulated computations were accomplished at different steps of theory to get the more real equilibrium geometrical coordination, and IR spectral data for each of the complex proposed drugs of N-terminal or O-terminal auto-cleavage substrate were individually identified to represent the structural flexibility and substrate binding of these natural plants embedded to active site of Omicron molecule. Finally, a comparison of these structures with two configurations prepares new outlooks for modeling the substrate-based anti-targeting Omicron. This issue exhibits a feasible model for simulating a wide-spectrum of anti-Omicron medications. The structurebased optimization of these molecules has resulted two more efficacious lead materials, nitrogen and oxygen elements through producing the hydrogen bonding (Hbonding) with a rich anti-Omicron Variant .

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“…In this study, the geometries were optimized at the framework of DFT using the three-parameter Becke’s exchange (Becke, 1993; Becke, 1988) and Lee-Yang-Parr’s correlation non-local functional (Lee et al , 1988; Stephens et al , 1994), usually known as B3LYP method and basis sets of LANL2DZ for two metal cations of Mg 2+ , Ca 2+ , Sr 2+ and 6–311+G(2d, p) for other atoms including H, C, N, O, F, P. Then, it has been described the electronic structure of adsorbed (5, 5) armchair SWCNT by BP agents of alendronate, ibandronate, neridronate and pamidronate chelated with 2Mg 2+ , 2Ca 2+ , 2Sr 2+ for measuring physico-chemical properties (Figure 1). The DFT is one of the most used approximations of Hohenberg, Kohn and Sham which permit the theoretical study of material properties (Koch and Holthausen, 2000; Monajjemi et al , 2020; Zadeh et al , 2015; Monajjemi et al , 2020; Cramer and Truhlar, 1992; Liotard et al , 1995; Chambers et al , 1996; Giesen et al , 1996; Onsager, 1936). 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 (Tomasi, 2000).…”

Section: Theoretical Viewpoint Materials and Modellingmentioning

confidence: 99%

Determination of SWCNT biosensor for bisphosphonate–2X(X = Mg²⁺, Ca²⁺, Sr²⁺) delivery in bone cell through electromagnetic and thermodynamic analysis using QM/MC methods

Mollaamin,

Monajjemi

2024

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Purpose Bisphosphonate (BP) medications can be applied to prohibit the damage of bone density and the remedy of bone illnesses such as osteoporosis. As the metal chelating of phosphonate groups are nearby large with six O atoms possessing the high negative charge, these compounds are active toward producing the chelated complexes through drug design method. BP agents have attracted much attention for the clinical treatment of some skeletal diseases depicted by enhancing of osteoclast-mediated bone resorption. Design/methodology/approach In this work, it has been accomplished the CAM-B3LYP/6–311+G(d, p)/LANL2DZ to estimate the susceptibility of SWCNT for adsorbing alendronate, ibandronate, neridronate and pamidronate chelated to two metal cations of 2Mg2+, 2Ca2+, 2Sr2+ through nuclear magnetic resonance and thermodynamic parameters. Therefore, the data has explained that the feasibility of using SWCNT and BP agents becomes the norm in metal chelating of drug delivery system which has been selected through alendronate → 2X, ibandronate → 2X, neridronate → 2X and pamidronate → 2X (X = Mg2+/Ca2+/Sr2+) complexes. Findings The thermodynamic results have exhibited that the substitution of 2Ca2+ cation by 2Sr2+ cation in the structure of bioactive glasses can be efficient for treating vertebral complex fractures. However, it has been observed the most fluctuation in the Gibbs free energy for BPs → 2Sr2+ at 300 K. Furthermore, Monte Carlo simulation has resulted by increasing the dielectric constant in the aqueous medium can enhance the stability and efficiency of BP drugs for preventing the loss of bone density and treating the osteoporosis. Originality/value According to this research, by incorporation of chelated 2Mg2+, 2Ca2+ and 2Sr2+ cations to BP drugs adsorbed onto (5, 5) armchair SWCNT, the network compaction would increase owing to the larger atomic radius of Sr2+ cation rather than Ca2+ and Mg2+, respectively.

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Density Functional Theory Study and Anti-Cancer Properties of Shyshaq Plant: In View Point of Nano Biotechnology

Cited by 33 publications

References 0 publications

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

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

Drug Design of Medicinal Plants as a Treatment of Omicron Variant (Covid-19 Variant B.1.1.529)

Determination of SWCNT biosensor for bisphosphonate–2X(X = Mg²⁺, Ca²⁺, Sr²⁺) delivery in bone cell through electromagnetic and thermodynamic analysis using QM/MC methods

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Density Functional Theory Study and Anti-Cancer Properties of Shyshaq Plant: In View Point of Nano Biotechnology

Cited by 33 publications

References 0 publications

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

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

Drug Design of Medicinal Plants as a Treatment of Omicron Variant (Covid-19 Variant B.1.1.529)

Determination of SWCNT biosensor for bisphosphonate–2X(X = Mg2+, Ca2+, Sr2+) delivery in bone cell through electromagnetic and thermodynamic analysis using QM/MC methods

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Product

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Determination of SWCNT biosensor for bisphosphonate–2X(X = Mg²⁺, Ca²⁺, Sr²⁺) delivery in bone cell through electromagnetic and thermodynamic analysis using QM/MC methods