C-C and C-H bond cleavage reactions in acenaphthylene aromatic molecule, an ab-initio density functional theory study

Shanshal, Muthana; Yousif, Qahtan A.

doi:10.5155/eurjchem.10.4.403-408.1889

Cited by 5 publications

(4 citation statements)

References 24 publications

(21 reference statements)

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“…A computational study is very helpful not only in understanding the reaction mechanism [23][24][25][26][27] but also in the drug development [28] and mechanism of action in pharmacokinetics [29].…”

Section: Software's and Toolsmentioning

confidence: 99%

A Computational and Literature-Based Evaluation for a Combination of Chiral Anti-CoV Drugs to Block and Eliminate SARS-CoV-2 Safely

Suhail

2021

Preprint

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<a>It has been a great challenge for scientists to develop an anti-covid drug/vaccine with fewer side effects, since the coronavirus began. Of course, the prescription of chiral drugs (chloroquine or hydroxychloroquine) has been proved wrong because these chiral drugs neither kill the virus nor eliminate it from the body, but block SARS-CoV-2 from binding to human cells. Another hurdle in front of the world, is not only the positive test of the patient recovered from coronavirus but also the second wave of Covid 19. Hence, the word demands such a drug or drug combination which not only prevents the entry of SARS-CoV-2 in the human cell but also eliminates it or its material from the body completely. The presented computational study explains (i) why the prescription of chiral drugs was not satisfactory (ii) what types of modification can make their prescription satisfactory (iii) the mechanism of action of chiral drugs (chloroquine and hydroxychloroquine) to block SARS-CoV-2 from binding to human cells, and (iv) the strength of mefloquine to eliminate SARS-CoV-2. As the main protease (Mpro) of microbes is considered as an effective target for drug design and development, the binding affinities of mefloquine with the main proteases (Mpros) of JC virus and SARS-CoV-2, were calculated, and then compared to know the eliminating strength of mefloquine against SARS-CoV-2. The main protease (Mpro) of JC virus was taken because mefloquine has already shown a tremendous result of eliminating it from the body. The current study includes the docking results and literature data in support of the prescription of a combination of S-(+)-hydroxychloroquine and (+) mefloquine. Besides, the presented study also confirms that the prescription of only hydroxychloroquine would not be so effective as in combined form with mefloquine.</a>

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Section: Software's and Toolsmentioning

confidence: 99%

A Computational and Literature-Based Evaluation for a Combination of Chiral Anti-CoV Drugs to Block and Eliminate SARS-CoV-2 Safely

Suhail

2021

Preprint

View full text Add to dashboard Cite

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“…A computational study is very helpful not only in understanding the reaction mechanism [23][24][25][26][27] but also in the drug development 28 and mechanism of action in pharmacokinetics 29 . There were three steps to be followed for the current computational evaluation.…”

Section: Software's and Toolsmentioning

confidence: 99%

A Computational and Literature-Based Evaluation for a Combination of Chiral Anti-CoV Drugs to Block and Eliminate SARS-CoV-2 Safely

Suhail

2021

J. Comput. Biophys. Chem.

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It has been a great challenge for scientists to develop an anti-Covid drug/vaccine with fewer side effects, since the coronavirus pandemic began. Of course, the prescription of chiral drugs (chloroquine or hydroxychloroquine) has been proved wrong because these chiral drugs neither kill the virus nor eliminate it from the body, but block SARS-CoV-2 from binding to human cells. Another hurdle facing the world is not only the positive test of the patient recovered from coronavirus, but also the second wave of Covid-19. Hence, the world demands such a drug or drug combination which not only prevents the entry of SARS-CoV-2 in the human cell but also ejects it or its material from the body completely. The current computational study not only utilizes a structure-based drug design approach to find possible drug candidates but also explains (i) why the prescription of chiral drugs was not satisfactory, (ii) what types of modification can make their prescription satisfactory, (iii) the mechanism of action of chiral drugs (chloroquine and hydroxychloroquine) to block SARS-CoV-2 from binding to human cells, and (iv) the strength of mefloquine to eliminate SARS-CoV-2. As the main protease (M[Formula: see text]) of microbes is considered as an effective target for drug design and development, the binding affinities of mefloquine with the M[Formula: see text] of JC virus and SARS-CoV-2 were calculated, and then compared to know the eliminating strength of mefloquine against SARS-CoV-2. The M[Formula: see text] of JC virus was taken because mefloquine has already shown a tremendous result of eliminating it from the body. The prescription of a combination of S-[Formula: see text]-hydroxychloroquine and [Formula: see text]-mefloquine is considered as a boon by the predicted study.

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“…The simulation study is also very helpful in understanding the reaction mechanism and organic synthesis [32][33][34][35][36][37][38][39][40][41]. In the present work, the Milliken atomic charge in coulomb's acquired by an oxygen atom in different chemical species taken for the Cannizzaro reaction [25] was calculated by DFT method in the ground state by using the Gaussian(R) 03 program [42].…”

Section: The Density Functional Theory Studiesmentioning

confidence: 99%

Theoretical DFT study of Cannizzaro reaction mechanism: A mini perspective

et al. 2020

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In regards to the Cannizzaro reaction and its peculiar mechanism, some researchers have presented a free radical mechanism for the Cannizzaro reaction, while others have found that it is feasible through an ionic mechanism, but the actual mechanism has not been finalized yet. The researchers have given the proof of both the mechanisms through their papers published. Actually, Cannizzaro reaction may occur through both mechanisms depending on both molecular structure and different conditions which are yet to be explained. Recently published papers describe that free radical mechanism occurs only in a heterogeneous medium, while an ionic mechanism occurs in a homogeneous medium. We revealed no explanation of the molecular structure-based reason, responsible for a radical or an ionic mechanism. The present paper reviews not only homogeneous/heterogeneous medium conditions but also molecular structure-based facts, which may be responsible for the Cannizzaro reaction to occur through the radical or ionic mechanism, and that may be acceptable to the scientific society. Besides, Density Functional Theory study using Gaussian software was also involved in the explanation of the molecular structure, responsible for one of the two mechanisms. Also, the present paper specifies all points related to future perspectives on which additional studies are required to understand the actual mechanism with a definite molecular structure in the different reaction media.

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C-C and C-H bond cleavage reactions in acenaphthylene aromatic molecule, an ab-initio density functional theory study

Cited by 5 publications

References 24 publications

A Computational and Literature-Based Evaluation for a Combination of Chiral Anti-CoV Drugs to Block and Eliminate SARS-CoV-2 Safely

A Computational and Literature-Based Evaluation for a Combination of Chiral Anti-CoV Drugs to Block and Eliminate SARS-CoV-2 Safely

A Computational and Literature-Based Evaluation for a Combination of Chiral Anti-CoV Drugs to Block and Eliminate SARS-CoV-2 Safely

Theoretical DFT study of Cannizzaro reaction mechanism: A mini perspective

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