Quantum mechanical studies of 5‐amino‐2‐(6‐(2‐hydroxyethyl)‐3‐oxononyl) cyclohex‐2‐enone isolated from a marine algae

Author:

Begum Sk. Rameeza1,Rao D. Jagadeeswara2,Rao K. V. Raghava3,Ramakrishna Y.4,Elangovan N.56,Thomas Renjith5

Affiliation:

1. Department of Engineering Physics, S.R.K.R Engineering College Bhimavaram, A.P India

2. Department of Physics, Sri Venkateswara Degree College Parvathipuram A.P India

3. Department of Biochemistry, Andhra University Visakhapatnam Andhra Pradesh India

4. Department of Engineering Physics, A.U College of Engineering Visakhapatnam, A.P India

5. Department of Chemistry, St Berchmans College (Autonomous) Mahatma Gandhi University Changanassery 686101 Kerala

6. Department of Mechanical Engineering, University Centre for Research & Development Chandigarh University, Gharuan, Mohali Punjab India

Abstract

AbstractThe compound C1 from marine algae was isolated and characterized by FTIR, FT‐Raman and UV‐Vis, with compared to experimental and simulated methods. The compound optimized with DFT method with the WB97XD and 6‐311 + G(2d,p) basis set level. The infrared and Raman spectrum were calculated with same basis set level; the simulated spectrum good agreement with experimental one. The HOMO‐LUMO and MEP also calculated with above mentioned same basis set level; this study is mainly predicted to the biological activity of the titled compound C1. The wave function studies like localized orbital locator, electron localized function, average localized ionization energy and non‐covalent interaction also studied for another theoretical evidence of the titled compound. The ADMET properties are also studied for in this compound for the support of Swiss ADMET online tool. Molecular docking study showed a high binding affinity of ‐7.9 kcal/mol to act as a 5‐hydroxytryptamine release stimulant.

Publisher

Wiley

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