Spectroscopic (FT-IR, FT-Raman and UV-Vis), computational (ELF, LOL, NBO, HOMO-LUMO, Fukui, MEP) studies and molecular docking on benzodiazepine …
S Sevvanthi, S Muthu, S Aayisha, P Ramesh… - Chemical Data …, 2020 - Elsevier
Benzodiazepines block the activity of nerves in the brain and the central nervous system
whenever it is exceeded. The benzodiazepine derivatives such as CZ and OZ have been …
whenever it is exceeded. The benzodiazepine derivatives such as CZ and OZ have been …
Bulk crystal growth, spectroscopic, hirshfeld surface analysis, physicochemical and quantum chemical investigations on 2-ethylimidazolium d-tartrate single crystal
S Chinnasami, R Paulraj, P Ramasamy - Journal of Molecular Structure, 2021 - Elsevier
Abstract The '2-ethylimidazolium d-tartrate (2EIMDT)'C 9 H 14 N 2 O 6 is synthesized and
confirmed by experimental NMR, FTIR methods and powder XRD analysis. The HRXRD …
confirmed by experimental NMR, FTIR methods and powder XRD analysis. The HRXRD …
Synthesis, crystal structure, spectroscopic and computational studies of NLO active 2-methylimdazolium 4-nitrobenzoic acid single crystal
A Gopalakrishnan, C Sidden, S Magudeeswaran… - … Acta Part A: Molecular …, 2024 - Elsevier
In this report, we have presented the theoretical and experimental investigation of 2-
Methylimdazolium 4-Nitrobenzoic Acid (2MI4NB)–an organic crystal. The good quality …
Methylimdazolium 4-Nitrobenzoic Acid (2MI4NB)–an organic crystal. The good quality …
Spectroscopic investigations, quantum chemical calculations and molecular docking studies of Mangiferin-an anti-viral agent of H1N1 Influenza virus
S Bangaru, P Manivannan, S Muthu - Chemical Data Collections, 2020 - Elsevier
Mangiferin (MFN) is an anti-viral agent of H1N1 influenza virus which was reported to inhibit
H1N1 neuraminidase (NA) enzyme with IC 50 value of 0.82 μM. The MFN molecule was …
H1N1 neuraminidase (NA) enzyme with IC 50 value of 0.82 μM. The MFN molecule was …
Probing the Ononin and Corylin molecules against anti-influenza H1N1 A virus: a detailed active site analysis
S Bangaru, K Thamotharan, S Manickam… - Research on Chemical …, 2023 - Springer
Ononin and Corylin drug molecules exhibit antiviral effects against the H1N1 influenza A
virus, with IC50 values of 30% at 200 µM and> 115 µM, respectively. The drug molecules …
virus, with IC50 values of 30% at 200 µM and> 115 µM, respectively. The drug molecules …
Probing the structural properties, binding mode and intermolecular interactions of herbacetin against H1N1 neuraminidase using vibrational spectroscopic, quantum …
S Bangaru, P Manivannan - Research on Chemical Intermediates, 2021 - Springer
Herbacetin (HBN) is an antiviral agent of H1N1 influenza virus which was reported to inhibit
H1N1 neuraminidase (NA) enzyme with IC 50 value of 8.9 μM. The research exploration for …
H1N1 neuraminidase (NA) enzyme with IC 50 value of 8.9 μM. The research exploration for …
[HTML][HTML] Structure conformational, molecular docking and computational investigation of methyl linoleate
C Prabhu, P Rajesh, E Dhanalakshmi… - Chemical Physics …, 2023 - Elsevier
AB STRACT The Methyl Linoleate, also called polyunsaturated fatty acid, is a natural drug
synthesis from 100% medicinal plant of L. AegleMarmelos. The title molecules structure …
synthesis from 100% medicinal plant of L. AegleMarmelos. The title molecules structure …
Exploring flexibility, intermolecular interactions and ADMET profiles of anti-influenza agent isorhapontigenin: A quantum chemical and molecular docking study
S Bangaru, G Madhu, M Srinivasan, P Manivannan - Heliyon, 2022 - cell.com
Isorhapontigenin (IRPG) drug emerges as promising efficient inhibitor for H1N1 and H3N2
subtypes which belong to influenza A virus; reported with IC 50 value of 35.62 and 63.50 μM …
subtypes which belong to influenza A virus; reported with IC 50 value of 35.62 and 63.50 μM …
Exploring the screening of perylene based organic sensitizers with different lengths and functional groups of acceptors via computational spectroscopic analysis
DN David, P Pounraj, M Srinivasan, B Sathya… - Chemical Data …, 2021 - Elsevier
Perylene based metal-free organic sensitizers in the dye sensitized solar cells are computed
through density functional theory (DFT) and time-dependent density functional theory (TD …
through density functional theory (DFT) and time-dependent density functional theory (TD …
Vibrational spectroscopic characterization, quantum chemical and molecular docking studies of Valyl-Methionine dipeptide
In this study, valyl-methionine dipeptide (Val-Met), a breakdown product of protein digestion
or protein catabolism, has been investigated both theoretically and experimentally. Four …
or protein catabolism, has been investigated both theoretically and experimentally. Four …