Relativistic Quantum Chemical and Molecular Dynamics Techniques for Medicinal Chemistry of Bioinorganic Compounds

Balasubramanian, K.

doi:10.1007/7355_2020_109

Cited by 12 publications

(5 citation statements)

References 213 publications

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“…Consequently, there are several promising avenues for robust computations that combine machine learning techniques for the properties of large holey nanographenes. Finally it should be noted that relativistic quantum techniques need to be combined with these methods for treating complexes of heavy metal ions [ 69 [ or their dimers, [ 87 ] trapped in holey nanographenes.…”

Section: Resultsmentioning

confidence: 99%

“…The TIs displayed in Tables 1-6 have been employed for QSAR/QSPR studies for the prediction of physicochemical properties and biological activities of molecules. [67,69,71]…”

Section: Graph-theoretical Properties and Analysismentioning

confidence: 99%

“…Nanographenes with holes and their heterocyclic analogs can be made in various forms such as tailor-made molecular belts with multiple holes or porous 2D sheets find important applications in the environmental remediation including high-level nuclear wastes through sequestration of heavy metal ions in pores with optimal sizes comprising of heteroatoms such as N. [69] The related fluoro-chloro carbons have been the topic of many studies [26,70,71] owing to their role as environmental pollutants, carcinogens, and as hepatotoxins. The presence of certain halogen group results in the elongation of the C X bond upon electron attachment, causing the production of free radicals which in turn cause damage to the liver tissues.…”

Section: Introductionmentioning

confidence: 99%

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Density functional and graph theory computations of vibrational, electronic, and topological properties of porous nanographenes

Balasubramanian

2022

J of Physical Organic Chem

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We have utilized the density functional theory (DFT) in conjunction with graph‐theoretical techniques to compute the vibrational, electronic and topological properties of porous nanographenes starting with the building blocks of kekulene, septulene, extended kekulenes, and circumkekulene. Furthermore, graph theoretically based spectral polynomials and other topological properties including Kekulé counts, delocalization energies, and resonance energies are computed for such structures and larger tessellations of kekulenes which are precursors to nanographene belts with multiple pores. The success of the DFT methods is demonstrated with the computed vibrational modes and infrared and Raman spectra of several of these structures. The computed spectral polynomials and the spectra reveal the underlying patterns of the energy levels and structural features and hence suggest the possibility of integration of graph theory with quantum chemical techniques for the computations of properties of large porous graphenes including the possibility of the Pariser–Parr–Pople (PPP) method with parameters extracted from machine learning of the DFT computations on a combinatorial library of precursors. Finally, the computations reveal that the porous structures can be tailored for sequestration of various ions including heavy metal ions for environmental remediation.

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Section: Resultsmentioning

confidence: 99%

“…The TIs displayed in Tables 1-6 have been employed for QSAR/QSPR studies for the prediction of physicochemical properties and biological activities of molecules. [67,69,71]…”

Section: Graph-theoretical Properties and Analysismentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Density functional and graph theory computations of vibrational, electronic, and topological properties of porous nanographenes

Balasubramanian

2022

J of Physical Organic Chem

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“…Various intracellular small oxidative compounds may be scavenged by curcumin's ability to transport electrons [ 94 ]. Anaerobic fermentation is exacerbated, and the energy supply is reduced in severe COVID-19 cases because of pneumonia, which interferes with cell metabolism [ 95 ]. Curcumin, a powerful antioxidant, has been found to enhance the production of antioxidant enzymes and neutralize free radicals [ 96 ].…”

Section: Medicinal Plant Candidatesmentioning

confidence: 99%

Natural Products as a Potential Source of Promising Therapeutics for COVID‐19 and Viral Diseases

Bafandeh

Khodadadi

Ganbarov

et al. 2023

Evidence-Based Complementary and Alternative Medicine

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Background. A global pandemic has recently been observed due to the new coronavirus disease, caused by SARS-CoV-2. Since there are currently no antiviral medicines to combat the highly contagious and lethal COVID-19 infection, identifying natural sources that can either be viricidal or boost the immune system and aid in the fight against the disease can be an essential therapeutic support. Methods. This review was conducted based on published papers related to the herbal therapy of COVID-19 by search on databases including PubMed and Scopus with herbal, COVID-19, SARS-CoV-2, and therapy keywords. Results. To combat this condition, people may benefit from the therapeutic properties of medicinal plants, such as increasing their immune system or providing an antiviral impact. As a result, SARS-CoV-2 infection death rates can be reduced. Various traditional medicinal plants and their bioactive components, such as COVID-19, are summarized in this article to assist in gathering and debating techniques for combating microbial diseases in general and boosting our immune system in particular. Conclusion. The immune system benefits from natural products and many of these play a role in activating antibody creation, maturation of immune cells, and stimulation of innate and adaptive immune responses. The lack of particular antivirals for SARS-CoV-2 means that apitherapy might be a viable option for reducing the hazards associated with COVID-19 in the absence of specific antivirals.

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“…NPGs exhibit enhanced stability, electrical sensitivity and optimal pore sizes rendering them as ideal candidates for sequestration [19][20][21][22] of toxic metal ions, gas separation, energy storage, battery and supercapacitor applications as well as DNA and RNA sensors [23][24][25][26]. Armchair and zigzag structures are planar whereas cove-shaped structures are nonplanar due to their nonhexagonal three-dimensional (3D) arrangement [27].…”

mentioning

confidence: 99%

Topological descriptors, entropy measures and NMR spectral predictions for nanoporous graphenes with [14]annulene pores

Arockiaraj,

Raza,

Fiona

et al. 2023

Int J of Quantum Chemistry

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Porous two‐dimensional (2D) nanographene structures are materials with vast potentials in several areas of research with varied applications. The porous structures of these 2D‐materials offer multiple applications in the field of nanochemistry including sequestration of toxic metal ions as they possess large surface areas, enhanced electrical and electronic properties, and high mechanical flexibility. Their porous structures facilitate the creation of highly efficient electrodes, which could significantly improve the performance of batteries and other energy storage technologies. Topological descriptors are powerful tools for characterizing their structures and predicting the properties of molecules and thus have a number of applications. We compute the analytical expressions for degree‐based and Szeged‐type topological descriptors and their information‐theoretic entropies. In addition, we perform a comparative analysis of the scaled bond‐wise entropies between nanoporous graphenes and rectangular kekulene structures with comparable sizes. Furthermore, we predict the C and proton NMR spectral patterns of these materials using graph‐theoretical techniques.

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Relativistic Quantum Chemical and Molecular Dynamics Techniques for Medicinal Chemistry of Bioinorganic Compounds

Cited by 12 publications

References 213 publications

Density functional and graph theory computations of vibrational, electronic, and topological properties of porous nanographenes

Density functional and graph theory computations of vibrational, electronic, and topological properties of porous nanographenes

Natural Products as a Potential Source of Promising Therapeutics for COVID‐19 and Viral Diseases

Topological descriptors, entropy measures and NMR spectral predictions for nanoporous graphenes with [14]annulene pores

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