Manimaran D
@jsc104.net
Assistant Professor
Jawahar Science College, Neyveli, Cuddalore, Tamil Nadu, India
RESEARCH, TEACHING, or OTHER INTERESTS
Atomic and Molecular Physics, and Optics, Spectroscopy, Materials Science, Physical and Theoretical Chemistry
Scopus Publications
Scholar Citations
Scholar h-index
Scholar i10-index
Scopus Publications
S.R. Saritha, L. Anitha, S.R. Layana, M.R. Sudarsanakumar, I. Hubert Joe, D. Manimaran, and V.L. Siji
Elsevier BV
S. Chitrambalam, D. Manimaran, I. Hubert Joe, V.K. Rastogi, and Israr Ul Hassan
Elsevier BV
D.R. Leenaraj, D. Manimaran, and I. Hubert Joe
Elsevier BV
Nadia G. Haress, Devarasu Manimaran, Isaac Hubert Joe, Aida A. EL-Azzouny, Reem I. Al-Wabli, and Mohamed I. Attia
World Scientific Pub Co Pte Ltd
Indole derivatives represent an important class of privileged structures. Spectroscopic (Fourier transform infrared (FT-IR), FT-Raman,1H and [Formula: see text]C nuclear magnetic resonance (NMR)) investigations of the indole-bearing title compound, namely 5-methoxy-1-[(5-methoxy-1[Formula: see text]-indol-2-yl)methyl]-1[Formula: see text]-indole (MMIMI) have been carried out. The corresponding data of the MMIMI molecule were analyzed to understand its optimized geometry, and inter/intra-molecular interactions. The equilibrium geometry, harmonic vibrational wavenumbers, Frontier orbital energy, and natural bond orbital (NBO) analyses have been performed with the help of density functional theory (DFT) with B3LYP/6-311[Formula: see text]G([Formula: see text],[Formula: see text]) level of theory. The vibrational modes have been unequivocally assigned using potential energy distribution analysis. The theoretically predicted wavenumbers have good agreement with the experimental values. NBO has confirmed the intra-molecular charge transfer interactions. HOMO–LUMO analysis was carried out to explore charge delocalization on the MMIMI molecule. The immunomodulatory activity of the title molecule was predicted using molecular docking approach.
Reem I. Al-Wabli, Devarasu Manimaran, Liji John, Isaac Hubert Joe, Nadia G. Haress, and Mohamed I. Attia
Hindawi Limited
Drug discovery for the management of neurological disorders is a challenging arena in medicinal chemistry. Vibrational spectral studies of (2E)-2-[3-(1H-imidazol-1-yl)-1-phenylpropylidene]-N-(4-methylphenyl)hydrazinecarboxamide ((2E)-IPPMP) have been recorded and analyzed to identify the functional groups and intermolecular/intramolecular interactions of the title molecule. The blue shift of the C-H stretching wavenumber reveals the presence of improper C-H⋯O hydrogen bonding. The equilibrium geometry, harmonic vibrational wavenumbers, Frontier orbital energy, and natural bond orbital analyses have been carried out using density functional theory with a B3LYP/6-311++G(d,p) level of the basis set. The vibrational modes have been unambiguously assigned using potential energy distribution analysis. The scaled wavenumbers are in good agreement with the experimental results. Natural bond orbital analysis has confirmed the intermolecular/intramolecular charge transfer interactions. HOMO-LUMO analysis was carried out to explore charge delocalization on the (2E)-IPPMP molecule. A molecular docking study has supported the anticonvulsant activity of the title molecule.
C John, D Manimaran, I Joe, George Lukose, and Sherifa Rahim
Oriental Scientific Publishing Company
The FT-IR and FT-Raman spectra of 2-amino-5-chlorobenzophenone have been recorded and analyzed. Structural geometry, vibrational wavenumbers and first-order hyperpolarizability were computed using density functional theory method. N-H … O distance shows the possibility of intramolecular hydrogen bonding. Natural bond orbital analysis confirms the presence of the N-H … O hydrogen bonding. The computed first-order hyperpolarizability value suggests that 2-amino-5chlorobenzophenone has a potential for producing the second harmonic generation.
Maha Almutairi, Devarasu Manimaran, Issac Joe, Ola Saleh, and Mohamed Attia
MDPI AG
Bioactive molecules are playing essential role in the field of drug discovery and various pharmaceutical applications. Vibrational spectral investigations of the anti-Candida agent ({[(1E)-3-(1H-imidazol-1-yl)-1-phenylpropylidene]amino}oxy)(4-methylphenyl)methanone ((1E)-IPMM) have been recorded and analyzed to understand its structural geometry, inter- and intra-molecular interactions. The equilibrium geometry, harmonic vibrational wavenumber, natural bond orbital (NBO) and Frontier orbital energy analyses have been carried out with the help of density functional theory with B3LYP/6-311++G(d,p) level of theory. The detailed vibrational assignments for the title molecule were performed on the basis of potential energy distribution analysis in order to unambiguously predict its modes. The calculated wavenumbers had good agreement with the experimental values. NBO analysis has confirmed the intramolecular charge transfer interactions. The predicted docking binding energy gave insight into the possible biological activity of the title molecule.
T.S. Xavier, Peter T.M. Kenny, D. Manimaran, and I. Hubert Joe
Elsevier BV
G. Edwin Sheela, D. Manimaran, I. Hubert Joe, Sherifa Rahim, and V. Bena Jothy
Elsevier BV
T. Joselin Beaula, A. Packiavathi, D. Manimaran, I. Hubert Joe, V.K. Rastogi, and V. Bena Jothy
Elsevier BV
G. Edwin Sheela, D. Manimaran, I. Hubert Joe, and V. Bena Jothy
Elsevier BV
T. Joselin Beaula, D. Manimaran, I. Hubert Joe, V.K. Rastogi, and V. Bena Jothy
Elsevier BV
D. Kattan, M. Alcolea Palafox, S. Kumar, D. Manimaran, Hubert Joe, and V.K. Rastogi
Elsevier BV
Y. Erdogdu, D. Manimaran, M. T. Güllüoǧlu, M. Amalanathan, I. Hubert Joe, and S̨. Yurdakul
Pleiades Publishing Ltd
D. Manimaran, C. Jesintha John, V.K. Rastogi, and I. Hubert Joe
Elsevier BV