Computational and Theoretical Chemistry, volume 1191, pages 113031

Computational evaluation on molecular stability, reactivity, and drug potential of frovatriptan from DFT and molecular docking approach

Chaudhary Manoj Kumar ^{1, 2}

Srivastava Anubha ³

Singh Keshav Kumar ³

Tandon Poonam ³

Joshi Bhawani S ⁴

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Central Department of Physics, Tribhuvan University, Kirtipur, Kathmandu, Nepal |

Department of Physics, University of Lucknow, Lucknow 226007, India |

Department of Physics , University of Lucknow , Lucknow , 226007 , India |

⁴

Department of Physics, Siddhanath Science Campus, Tribhuvan University, Mahendranagar 10406, Nepal |

Publication type: Journal Article

Publication date: 2020-12-01

Elsevier

Journal: Computational and Theoretical Chemistry

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Impact factor: 2.8

ISSN: 2210271X

DOI: 10.1016/j.comptc.2020.113031

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Biochemistry

Physical and Theoretical Chemistry

Condensed Matter Physics

Abstract

• Geometry optimization and conformational studies of frovatriptan have been performed. • Local and global reactivity descriptors of frovatriptan have been studied. • NBO analysis has been performed to check the stability of frovatriptan. • NLO and thermodynamical properties of frovatriptan have been examined. • Drug likeness and docking analysis with selected targets have been carried out. Molecular stability, fundamental chemical reactive sites, global reactivity descriptors in frovatriptan molecule have been investigated by using computational evaluation and molecular docking approach. The density functional theory has been employed with standard functional B3LYP/6–311++G(d,p). The possible minimum energy structure has been predicted by implementing one-dimensional potential energy surface (PES) scan. The charge delocalization for stability of the molecule with natural bond orbital (NBO) analysis and molecular electrostatic potential (MEP) surface analysis to observe the active region for further chemical reaction with surrounding species have been performed. The chemical reactivity and hardness of the molecule in terms of HOMO-LUMO energy gap (ΔE L-H ) have been implemented in terms of reactivity parameters. The potential use of frovatriptan as non-linear optical (NLO) material and its thermodynamical studies have also been performed. Moreover, the molecular docking with a predicted target has been performed to check the binding interaction as well as sites of the molecule.

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Citations by journals

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Journal of Molecular Structure	Journal of Molecular Structure, 5, 16.67% Journal of Molecular Structure 5 publications, 16.67%
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Main Group Chemistry	Main Group Chemistry, 1, 3.33% Main Group Chemistry 1 publication, 3.33%
Applied Materials Today	Applied Materials Today, 1, 3.33% Applied Materials Today 1 publication, 3.33%
ACS Omega	ACS Omega, 1, 3.33% ACS Omega 1 publication, 3.33%
Computers in Biology and Medicine	Computers in Biology and Medicine, 1, 3.33% Computers in Biology and Medicine 1 publication, 3.33%
Journal of Molecular Graphics and Modelling	Journal of Molecular Graphics and Modelling, 1, 3.33% Journal of Molecular Graphics and Modelling 1 publication, 3.33%
Journal of Agricultural and Food Chemistry	Journal of Agricultural and Food Chemistry, 1, 3.33% Journal of Agricultural and Food Chemistry 1 publication, 3.33%
Journal of Hazardous Materials	Journal of Hazardous Materials, 1, 3.33% Journal of Hazardous Materials 1 publication, 3.33%
Journal of the Indian Chemical Society	Journal of the Indian Chemical Society, 1, 3.33% Journal of the Indian Chemical Society 1 publication, 3.33%
Langmuir	Langmuir, 1, 3.33% Langmuir 1 publication, 3.33%
Spectroscopy Letters	Spectroscopy Letters, 1, 3.33% Spectroscopy Letters 1 publication, 3.33%
Polycyclic Aromatic Compounds	Polycyclic Aromatic Compounds, 1, 3.33% Polycyclic Aromatic Compounds 1 publication, 3.33%
New Journal of Chemistry	New Journal of Chemistry, 1, 3.33% New Journal of Chemistry 1 publication, 3.33%
Chemical Engineering Journal	Chemical Engineering Journal, 1, 3.33% Chemical Engineering Journal 1 publication, 3.33%
Inorganic Chemistry Communication	Inorganic Chemistry Communication, 1, 3.33% Inorganic Chemistry Communication 1 publication, 3.33%
International Journal of Modern Physics B	International Journal of Modern Physics B, 1, 3.33% International Journal of Modern Physics B 1 publication, 3.33%
	1 2 3 4 5

Citations by publishers

	2 4 6 8 10 12 14 16
Elsevier	Elsevier, 16, 53.33% Elsevier 16 publications, 53.33%
Springer Nature	Springer Nature, 5, 16.67% Springer Nature 5 publications, 16.67%
American Chemical Society (ACS)	American Chemical Society (ACS), 3, 10% American Chemical Society (ACS) 3 publications, 10%
Taylor & Francis	Taylor & Francis, 2, 6.67% Taylor & Francis 2 publications, 6.67%
IOS Press	IOS Press, 1, 3.33% IOS Press 1 publication, 3.33%
Scientific Publishers	Scientific Publishers, 1, 3.33% Scientific Publishers 1 publication, 3.33%
Royal Society of Chemistry (RSC)	Royal Society of Chemistry (RSC), 1, 3.33% Royal Society of Chemistry (RSC) 1 publication, 3.33%
World Scientific	World Scientific, 1, 3.33% World Scientific 1 publication, 3.33%
	2 4 6 8 10 12 14 16

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Chaudhary M. K. et al. Computational evaluation on molecular stability, reactivity, and drug potential of frovatriptan from DFT and molecular docking approach // Computational and Theoretical Chemistry. 2020. Vol. 1191. p. 113031.

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Chaudhary M. K., Srivastava A., Singh K. K., Tandon P., Joshi B. S. Computational evaluation on molecular stability, reactivity, and drug potential of frovatriptan from DFT and molecular docking approach // Computational and Theoretical Chemistry. 2020. Vol. 1191. p. 113031.

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TY - JOUR

DO - 10.1016/j.comptc.2020.113031

UR - https://doi.org/10.1016%2Fj.comptc.2020.113031

TI - Computational evaluation on molecular stability, reactivity, and drug potential of frovatriptan from DFT and molecular docking approach

T2 - Computational and Theoretical Chemistry

AU - Chaudhary, Manoj Kumar

AU - Srivastava, Anubha

AU - Singh, Keshav Kumar

AU - Tandon, Poonam

AU - Joshi, Bhawani S

PY - 2020

DA - 2020/12/01 00:00:00

PB - Elsevier

SP - 113031

VL - 1191

SN - 2210-271X

ER -

BibTex

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BibTex Copy

@article{2020_Chaudhary,

author = {Manoj Kumar Chaudhary and Anubha Srivastava and Keshav Kumar Singh and Poonam Tandon and Bhawani S Joshi},

title = {Computational evaluation on molecular stability, reactivity, and drug potential of frovatriptan from DFT and molecular docking approach},

journal = {Computational and Theoretical Chemistry},

year = {2020},

volume = {1191},

publisher = {Elsevier},

month = {dec},

url = {https://doi.org/10.1016%2Fj.comptc.2020.113031},

pages = {113031},

doi = {10.1016/j.comptc.2020.113031}

}

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Publisher

Elsevier

Journal

Computational and Theoretical Chemistry

Quartile SCImago

Quartile WOS

Impact factor

2.8

ISSN

2210271X (Print)