Synthesis, spectral, structural features, electronic properties, biological activities, computational, wave function properties, and molecular docking studies of (E)-4 …
S Sowrirajan, N Elangovan, G Ajithkumar… - Journal of Molecular …, 2022 - Elsevier
Abstract Infrared, Raman, 1HNMR, 13CNMR, and VU-Visible spectroscopy have been used
to characterize the newly synthesized compound (E)-4-((perfluorophenyl) methylene) …
to characterize the newly synthesized compound (E)-4-((perfluorophenyl) methylene) …
Solid-state synthesis, electronic structure studies, solvent interaction through hydrogen bonding, and molecular docking studies of 2, 2'-((1, 2-phenylenebis …
N Elangovan, TS Ganesan, B Rajeswari… - Polycyclic Aromatic …, 2024 - Taylor & Francis
The compound was synthesized and characterized with Infrared, UV, and NMR studies. The
present work is theoretically investigated using B3LYP/cc-pVDZ basis set. The LED has …
present work is theoretically investigated using B3LYP/cc-pVDZ basis set. The LED has …
Non-covalent interaction, biological activity prediction, topology and molecular docking studies on adenine derivative
DR Durai, N Elangovan, S Sowrirajan… - Journal of Molecular …, 2024 - Elsevier
Abstract The schiff base 4-(((9H-purin-6-yl) imino) methyl)-2‑methoxy-6-nitrophenol (A5NV)
was synthesized and characterized by FTIR, UV, 1 H 13 C–NMR spectral analysis. The …
was synthesized and characterized by FTIR, UV, 1 H 13 C–NMR spectral analysis. The …
Investigation of molecular structure, topological and molecular docking studies of a novel anticancer drug pacritinib
N Elangovan, AY Alzahrani, G Ajithkumar… - Polycyclic Aromatic …, 2024 - Taylor & Francis
Abstract The B3LYP/cc-pVDZ basis set was used to optimize the best results of Pacritinib
whose systematic name is (E)-44-(2-(pyrrolidin-1-yl) ethoxy)− 6, 11-dioxa-3-aza-2 (4, 2) …
whose systematic name is (E)-44-(2-(pyrrolidin-1-yl) ethoxy)− 6, 11-dioxa-3-aza-2 (4, 2) …
[HTML][HTML] Theoretical investigation, solvation effect, topology, NCI and molecular docking studies on potential Pemigatinib
T Kaviya, P Rajkumar, N Elangovan, T Arulmozhi… - Chemical Physics …, 2023 - Elsevier
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 …
Gaussian software. In natural bond orbital analysis the highest stabilization energy is 82.3 …
Ternary Mixture of Pentanamide in Solvent Analogy with Halogenated Phenol: Experimental, Theoretical, and In Silico Biological Studies
This research describes the preparation of mixtures of new halogen-substituted phenol
derivatives and their effects due to linkages with a fatty amide (pentanamide). The molecules …
derivatives and their effects due to linkages with a fatty amide (pentanamide). The molecules …
Exploring the antiviral potency of γ-FP and PA compounds: Electronic characterization, non-covalent interaction analysis and docking profiling with emphasis on …
As focuses on a set of pertinent compounds that incorporate a γ-substituted halophenol
linkage with pentanamide (PA). The properties of these compounds were comprehensively …
linkage with pentanamide (PA). The properties of these compounds were comprehensively …
Synthesis, spectroscopy, solvation effect, topology and molecular docking studies on 2, 2′-((1, 2 phenylenebis (azaneylylidene)) bis (methaneylylidene)) bis (4 …
N Elangovan, TS Ganesan, KP Lisha… - Journal of Molecular …, 2025 - Elsevier
Abstract The 2, 2′-((1, 2 phenylenebis (azaneylylidene)) bis (methaneylylidene)) bis (4-
bromophenol)(5BSOP) Schiff base was synthesized, characterized using different …
bromophenol)(5BSOP) Schiff base was synthesized, characterized using different …
Quantum mechanical studies of 5‐amino‐2‐(6‐(2‐hydroxyethyl)‐3‐oxononyl) cyclohex‐2‐enone isolated from a marine algae
SR Begum, DJ Rao, KVR Rao… - Vietnam Journal of …, 2022 - Wiley Online Library
The 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 …
and UV‐Vis, with compared to experimental and simulated methods. The compound …
Molecular structure, Hirshfeld surface analysis, spectroscopic (FT-IR, Laser-Raman, UV–vis. and NMR), HOMO-LUMO and NBO investigations on N-(12-amino-9, 10 …
The structural geometry, vibrational wavenumbers (FT-IR and Raman), 1 H and 13 C NMR
chemical shifts and UV–vis. electronic absorption wavelengths of N-(12-amino-9, 10-dihydro …
chemical shifts and UV–vis. electronic absorption wavelengths of N-(12-amino-9, 10-dihydro …