Quantum chemical calculations on elucidation of molecular structure and spectroscopic insights on 2-amino-4-methoxy-6-methylpyrimidine and 2-amino-5-bromo-6-methyl-4-pyrimidinol – A comparative study

Hydroxyanthraquinones and anthraquinone glucoside derivatives are always considered as the active antibacterial components. Comprehensive comparison and analysis of these compounds were performed for their structure characteristics and antibacterial effect by applying quantum chemical calculations, atoms in molecules theory, molecular docking and dynamics simulation procedure. The molecular geometric con guration, stability, electrostatic potential, the frontier orbital energies and topological properties were analyzed. Once glucose ring is introduced into the hydroxyanthraquinone rings, almost all of the positive molecular potentials are distributed among the hydroxyl hydrogen atoms of the glucose rings. In addition, low electron density ρ (r) and positive Laplacian value of the O-H bond of the anthraquinone glucoside are the evidences of the highly polarized and covalently decreased bonding interactions. The anthraquinone glucoside compounds have generally higher intermolecular binding energies than the corresponding aglycones due to the strong interaction between the glucose rings and the surrounding amino acids.Molecular dynamics simulations further explored the stability and dynamic behavior of the anthraquinone compound and protein complexes through RMSD, RMSF, SASA and Rg. The type of carboxyl, hydroxyl, hydroxylmethyl groups on phenyl ring and the substituent glucose rings are important to the interactions with the topoisomerase type II enzyme DNA gyrase B.

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Section: Topological Properties Analysismentioning

confidence: 99%

Comparative antibacterial analysis of the anthraquinone compounds based on the AIM theory, molecular docking, and dynamics simulation analysis

Liu

Zhang

et al. 2022

J Mol Model

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“…In general, the charge concentration/depletion at the BCP (bond critical point) of the chemical bond provides interesting information about the chemical bonds by using the Laplacian of electron density ∇ 2 ρ bcp (Wang et al, 2016;Prabavathi and Nilufer, 2015). Due to emodin (M1) and its anthraquinone glucoside emodin-8beta-glucosicide (M6) have the lowest binding energies among the structural analogues, we paid attention to the change of their electron densities of the chemical bonds.…”

Section: Topological Properties Analysismentioning

confidence: 99%

Comparative Antibacterial Analysis of the Anthraquinone Compounds Based on the AIM Theory and Molecular Docking Analysis

Wang

Zhang

et al. 2021

Preprint

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Hydroxyanthraquinones and anthraquinone glucoside derivatives are always considered as the active antibacterial components. In the present text, a comprehensive comparison and analysis of these compounds were performed for their structure characteristics and antibacterial effect by applying quantum chemical calculations, atoms in molecules theory and molecular docking procedure. The molecular geometric configuration, electrostatic potential, the frontier orbital energies and topological properties were analyzed. Once glucose ring is introduced into the hydroxyanthraquinone rings, almost all of the positive molecular potentials are distributed among the hydroxyl hydrogen atoms of the glucose rings. The anthraquinone glucoside compounds have generally higher intermolecular binding energies than the corresponding aglycones due to the strong interaction between the glucose rings and the surrounding amino acids. Once glucoside ring is introduced into the emodin, low electron density ρ(r) and positive Laplacian value of the O-H bond are the evidences of the highly polarized and covalently decreased bonding interactions. The type of carboxyl, hydroxyl, hydroxylmethyl groups on phenyl ring and the substituent glucose rings are important to the interactions with the topoisomerase type II enzyme DNA gyrase B.

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“…They only take it as a requirement to pass the curriculum. Additionally, they have demonstrated that due to the nature of quantum physics, teachers struggle to teach it because it is difficult for students to understand (Prabavathi & Nilufer, 2015;Wattanakasiwich, 2005). Therefore, students do not have the qualities of being good at quantum physics since they are limited by the many calculations involved in this course.…”

Section: Introductionmentioning

confidence: 99%

Students’ Perceptions of Multimedia Usage in Teaching and Learning Quantum Physics: Post-Assessment

Nyirahabimana

Minani

Nduwingoma

et al. 2023

JBSE

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The research on students’ perceptions after implementing a teaching style is recommended due to its potential to inform reformed education. The present study surveyed 319 students and revealed their perceptions of multimedia usage in teaching and learning quantum physics. Among these students, 156 were surveyed after learning quantum physics with a multimedia-aided method, while 163 were surveyed after learning with a lecture method. The piloting of the test used generated Cronbach alpha of .841 of internal consistency, and it contained quantitative Likert scale items and supporting qualitative items. The data were analyzed descriptively and inductively. Students taught by multimedia perceived quantum physics as easy, while those taught by lecture perceived it as difficult due to its abstractness and mathematics needs. Students preferred computer simulations, animations, and YouTube videos as interactive methods that fit quantum physics lessons. Students testified that a quantum physics course that uses visualization methods in some of its teachings is more interesting than a course taught without them. However, students in both classes concurred that their class was student-centered and full of demonstration. Recommendations related to teaching practices and future research foci were made. Keywords: lecture method, multimedia-aided method, student perceptions, quantum physics, Rwanda

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Quantum chemical calculations on elucidation of molecular structure and spectroscopic insights on 2-amino-4-methoxy-6-methylpyrimidine and 2-amino-5-bromo-6-methyl-4-pyrimidinol – A comparative study

Cited by 10 publications

References 31 publications

Comparative antibacterial analysis of the anthraquinone compounds based on the AIM theory, molecular docking, and dynamics simulation analysis

Comparative antibacterial analysis of the anthraquinone compounds based on the AIM theory, molecular docking, and dynamics simulation analysis

Comparative Antibacterial Analysis of the Anthraquinone Compounds Based on the AIM Theory and Molecular Docking Analysis

Students’ Perceptions of Multimedia Usage in Teaching and Learning Quantum Physics: Post-Assessment

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