Molecular docking and dynamic simulations of 2-phenoxyaniline and quantum computational, spectroscopic, DFT/TDDFT investigation of electronic states in various solvents

Manoj Kumar, Seraj Ahmad, Km Garima, Akram Ali, Himanshu Arora, S. Muthu, A. Saral, Akhilesh Kumar, Mohd Afzal, Saleem Javed

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

2-phenoxyanline was thoroughly examined using several spectroscopy nuclear magnetic resonance, IR, UV–vis, and quantum mechanical methodologies. D F T with basis set is employed to determine structural optimization and distinct vibration modes. The optimum binding parameters agree closely with the observed binding characteristics. VEDA performed the duties relating to potential energy distribution (PED) satisfactorily. The G I A O approach was adopted to compute chemical shifts in the 13C, 1H- N.M.R and the outcomes were compared to experimental spectra. TD-DFT with PCM model was used to calculate UV–vis with different solvents that, when assessed against observational spectra. The FMO energy provides sufficient proof of such. Molecular docking and dynamic simulations gave a better idea of the interaction of ligands with receptors.

Original languageEnglish
Article number100307
JournalChemical Physics Impact
Volume7
DOIs
StatePublished - Dec 2023
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2023 The Author(s)

Funding

We acknowledge CMP College, University of Allahabad, Prayagraj, U.P. India for infrastructure and facilities. The authors extend their appreciation to Researchers Supporting Project number (RSPD2023R979), King Saud University, Riyadh, Saudi Arabia. We acknowledge Jamia Millia Islamia, Delhi, India for facilities.

FundersFunder number
CMP College, University of AllahabadRSPD2023R979
Jamia Millia Islamia
King Saud University

    Keywords

    • MMGBSA
    • Molecular docking
    • Molecular dynamic simulations
    • Quantum calculations, MEP
    • TD-DFT

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