Theoretical investigation, solvation effect, topology, NCI and molecular docking studies on potential Pemigatinib

T. Kaviya; P. Rajkumar; N. Elangovan; T. Arulmozhi; S. Sowrirajan; Natarajan Arumugam; Abdulrahman I. Almansour; Sakkarapalayam M. Mahalingam

doi:10.1016/j.chphi.2023.100315

Theoretical investigation, solvation effect, topology, NCI and molecular docking studies on potential Pemigatinib

T. Kaviya, P. Rajkumar^*, N. Elangovan, T. Arulmozhi, S. Sowrirajan, Natarajan Arumugam, Abdulrahman I. Almansour, Sakkarapalayam M. Mahalingam

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

Abstract

The titled compound TA structure was optimized in B3LYP/cc-pVDZ basis set using Gaussian software. In natural bond orbital analysis the highest stabilization energy is 82.3 kcal/mol, which is confirmed by LP(1)-C19 to antibonding π*(C13-C14). Electron localization and delocalization areas are confirmed by wavefunction studies. The Gaussian-16w software establishes thermodynamic properties for a titled compound which is confirmed by various solvents. The HOMO and LUMO analysis ethanol have the highest energy gap value, which is 5.88 eV. In molecular electrostatic potential study nitrogen is the nucleophilic attack (blue color) and oxygen is the electrophilic attack (red color). In non-linear optical (NLO) study water solvent shows the highest dipole moment activity. The docking study showed the greatest binding affinity score of −4.08 kcal/mol.

Original language	English
Article number	100315
Journal	Chemical Physics Impact
Volume	7
DOIs	https://doi.org/10.1016/j.chphi.2023.100315
State	Published - Dec 2023
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2023 The Author(s)

Keywords

DFT
Docking
Fukui function
NBO
Solvents effect
Topological analysis

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Biophysics
Atomic and Molecular Physics, and Optics
Biochemistry
Materials Science (miscellaneous)
Condensed Matter Physics
Physics and Astronomy (miscellaneous)
Physical and Theoretical Chemistry

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10.1016/j.chphi.2023.100315

Cite this

@article{4923f8365c2a484a89829c5573cb7b08,

title = "Theoretical investigation, solvation effect, topology, NCI and molecular docking studies on potential Pemigatinib",

abstract = "The titled compound TA structure was optimized in B3LYP/cc-pVDZ basis set using Gaussian software. In natural bond orbital analysis the highest stabilization energy is 82.3 kcal/mol, which is confirmed by LP(1)-C19 to antibonding π*(C13-C14). Electron localization and delocalization areas are confirmed by wavefunction studies. The Gaussian-16w software establishes thermodynamic properties for a titled compound which is confirmed by various solvents. The HOMO and LUMO analysis ethanol have the highest energy gap value, which is 5.88 eV. In molecular electrostatic potential study nitrogen is the nucleophilic attack (blue color) and oxygen is the electrophilic attack (red color). In non-linear optical (NLO) study water solvent shows the highest dipole moment activity. The docking study showed the greatest binding affinity score of −4.08 kcal/mol.",

keywords = "DFT, Docking, Fukui function, NBO, Solvents effect, Topological analysis",

author = "T. Kaviya and P. Rajkumar and N. Elangovan and T. Arulmozhi and S. Sowrirajan and Natarajan Arumugam and Almansour, \{Abdulrahman I.\} and Mahalingam, \{Sakkarapalayam M.\}",

note = "Publisher Copyright: {\textcopyright} 2023 The Author(s)",

year = "2023",

month = dec,

doi = "10.1016/j.chphi.2023.100315",

language = "English",

volume = "7",

journal = "Chemical Physics Impact",

issn = "2667-0224",

publisher = "Elsevier B.V.",

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TY - JOUR

T1 - Theoretical investigation, solvation effect, topology, NCI and molecular docking studies on potential Pemigatinib

AU - Kaviya, T.

AU - Rajkumar, P.

AU - Elangovan, N.

AU - Arulmozhi, T.

AU - Sowrirajan, S.

AU - Arumugam, Natarajan

AU - Almansour, Abdulrahman I.

AU - Mahalingam, Sakkarapalayam M.

PY - 2023/12

Y1 - 2023/12

N2 - The titled compound TA structure was optimized in B3LYP/cc-pVDZ basis set using Gaussian software. In natural bond orbital analysis the highest stabilization energy is 82.3 kcal/mol, which is confirmed by LP(1)-C19 to antibonding π*(C13-C14). Electron localization and delocalization areas are confirmed by wavefunction studies. The Gaussian-16w software establishes thermodynamic properties for a titled compound which is confirmed by various solvents. The HOMO and LUMO analysis ethanol have the highest energy gap value, which is 5.88 eV. In molecular electrostatic potential study nitrogen is the nucleophilic attack (blue color) and oxygen is the electrophilic attack (red color). In non-linear optical (NLO) study water solvent shows the highest dipole moment activity. The docking study showed the greatest binding affinity score of −4.08 kcal/mol.

AB - The titled compound TA structure was optimized in B3LYP/cc-pVDZ basis set using Gaussian software. In natural bond orbital analysis the highest stabilization energy is 82.3 kcal/mol, which is confirmed by LP(1)-C19 to antibonding π*(C13-C14). Electron localization and delocalization areas are confirmed by wavefunction studies. The Gaussian-16w software establishes thermodynamic properties for a titled compound which is confirmed by various solvents. The HOMO and LUMO analysis ethanol have the highest energy gap value, which is 5.88 eV. In molecular electrostatic potential study nitrogen is the nucleophilic attack (blue color) and oxygen is the electrophilic attack (red color). In non-linear optical (NLO) study water solvent shows the highest dipole moment activity. The docking study showed the greatest binding affinity score of −4.08 kcal/mol.

KW - DFT

KW - Docking

KW - Fukui function

KW - NBO

KW - Solvents effect

KW - Topological analysis

UR - http://www.scopus.com/inward/record.url?scp=85171799041&partnerID=8YFLogxK

U2 - 10.1016/j.chphi.2023.100315

DO - 10.1016/j.chphi.2023.100315

M3 - Article

AN - SCOPUS:85171799041

SN - 2667-0224

VL - 7

JO - Chemical Physics Impact

JF - Chemical Physics Impact

M1 - 100315

ER -

Theoretical investigation, solvation effect, topology, NCI and molecular docking studies on potential Pemigatinib

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

Access to Document

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