An International Research Journal

AJP

SSN : 0971 - 3093

Vol 28, No 2, February, 2019


Asian Journal of Physics                                                                                                           Vol. 28 No 2, 2019, 71-93


Vibrational spectroscopic, molecular docking and in-vitro cytotoxicity studies against

lung cancer cell line on 5-cyano-indole-3-carboxaldehyde

 

S Christopher Jeyaseelan1, R Premkumar1, K Kaviyarasu2, 3, and A Milton Franklin Benial1

1PG and Research Department of Physics, N M S S VN College, Madurai-625 019, Tamil Nadu, India.

  2UNESCO-UNISA Africa Chair in Nanosciences/Nanotechnology Laboratories,

College of Graduate Studies, University of South Africa (UNISA), South Africa

3Nanosciences African network (NANOAFNET), Materials Research Department (MRD), iThemba LABS-National Research Foundation (NRF),

1 Old Faure Road, 7129, P O Box 722, Somerset West, Western Cape Province, South Africa.

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The most stable and optimized molecular structure of 5-cyano-indole-3-carboxaldehyde (CICA) molecule was predicted by density functional theory using B3LYP method with cc-pVTZ basis set. The calculated and experimentally observed FT-IR and FT-Raman vibrational frequencies were assigned and compared. Ultraviolet-visible spectrum of the molecule was simulated and validated experimentally. Molecular docking analysis of CICA molecule forms a stable complex with mGluRs targeted protein which is evident from the predicted binding energy values and hence it can act as an effective anti-Parkinson agent. The molecular reactivity, ionization energy, electron affinity and other relative molecular properties of the molecule were studied using frontier molecular orbitals analysis. Mulliken atomic charge distribution and Fukui functions analyses were performed to predict the reactive sites within the molecule. The molecular electrostatic potential surface was simulated to predict the possible electrophilic and nucleophilic reactive sites of the molecule. Natural bond orbital (NBO) analysis gives the information about intra- and intermolecular interactions of the molecule. NBO analysis indicates  the higher stabilization interaction  between LP orbital and π*/σ* orbital, which is responsible for the bioactivity of the molecule. The in-vitro cytotoxicity study of title molecule was performed using MTT assay technique which reveals that CICA molecule can act as a potential inhibitor against human pulmonary epithelial lung cancer cell line (A549).

Keywords: FT- IR, FT-Raman, 5-cyano-indole-3-carboxaldehyde, Molecular docking, Anti-Parkinson agent, MTT assay.

Total Refs : 59

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Asian Journal of Physics                                                                                                           Vol. 28 No 2, 2019, 95-104


Infrared, Raman and surface-enhanced Raman scattering spectra of sarcosine


Ying-Sing Lia*, JingciaChengb and Yu Wangb

aDepartment of Chemistry, University of Memphis, Memphis, TN 38138 USA

bWuxi JC Pharmaceutical Technology, Wuxi, Jiangsu 214036 China

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Mid-infrared and Raman spectra of sarcosine in solid state and in solution have been recorded. Results agree with the expectation that sarcosine exists as zwitterionic form in solid and neutral aqueous solution. Vibrational assignments have been suggested based on the relative spectral intensities alongwith the group frequencies and related references. Surface-Enhanced Raman Scattering (SERS) spectrum of sarcosine adsorbed on colloidal nano particles has been recorded. Silver coated iron oxide magnetic nano-particles (MNPs) have been prepared and used as substrate for recording SERS spectra of sarcosine. The interpretation of the SERS spectral bands was given in reference to the results of vibrational assignments. Results obtained from the present study should be helpful in initiating a pathway for the trace analysis of sarcosine by using SERS spectroscopy.  © Anita Publications. All rights reserved..

Keywords: Sarcosine, Infrared spectra, Raman spectra, Surface-Enhanced Raman Scattering, Magnetic nano-particles.

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