Dr. Doc. N. Arul Murugan
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Structure-based drug designing and immunoinformatics approach for SARS-CoV-2
P.K. Panda, N. A. Murugan, P. Patel, S. K. Verma, W. Luo, H.-G. Rubahn, Y.K ...
Science advances 8097, 2020
Computational investigation on Andrographis paniculata phytochemicals to evaluate their potency against SARS-CoV-2 in comparison to known antiviral …
NA Murugan, CJ Pandian, J Jeyakanthan
Journal of Biomolecular Structure and Dynamics 39 (12), 4415-4426, 2021
A high affinity red fluorescence and colorimetric probe for amyloid β aggregates
K Rajasekhar, N Narayanaswamy, NA Murugan, G Kuang, H Ågren, ...
Scientific reports 6 (1), 23668, 2016
Aβ plaque-selective NIR fluorescence probe to differentiate Alzheimer's disease from tauopathies
K Rajasekhar, N Narayanaswamy, NA Murugan, K Viccaro, HG Lee, ...
Biosensors and Bioelectronics 98, 54-61, 2017
Cross-interaction of tau PET tracers with monoamine oxidase B: evidence from in silico modelling and in vivo imaging
NA Murugan, K Chiotis, E Rodriguez-Vieitez, L Lemoine, H Ågren, ...
European journal of nuclear medicine and molecular imaging 46, 1369-1382, 2019
Breakdown of the first hyperpolarizability/bond-length alternation parameter relationship
NA Murugan, J Kongsted, Z Rinkevicius, H Ågren
Proceedings of the National Academy of Sciences 107 (38), 16453-16458, 2010
Different Positron Emission Tomography Tau Tracers Bind to Multiple Binding Sites on the Tau Fibril: Insight from Computational Modeling
NA Murugan, A Nordberg, H Ågren
ACS chemical neuroscience 9 (7), 1757–1767, 2018
Identification of Dihydrofuro[3,4-d]pyrimidine Derivatives as Novel HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors with Promising Antiviral Activities and …
D Kang, H Zhang, Z Wang, T Zhao, T Ginex, FJ Luque, Y Yang, G Wu, ...
Journal of medicinal chemistry 62 (3), 1484-1501, 2019
Antioxidant berberine-derivative inhibits multifaceted amyloid toxicity
K Rajasekhar, S Samanta, V Bagoband, NA Murugan, T Govindaraju
Iscience 23 (4), 2020
Hybrid density functional theory/molecular mechanics calculations of two-photon absorption of dimethylamino nitro stilbene in solution
NA Murugan, J Kongsted, Z Rinkevicius, K Aidas, KV Mikkelsen, H Ågren
Physical Chemistry Chemical Physics 13 (27), 12506-12516, 2011
Searching for target-specific and multi-targeting organics for Covid-19 in the Drugbank database with a double scoring approach
NA Murugan, S Kumar, J Jeyakanthan, V Srivastava
Scientific Reports 10, 19125, 2020
Solvent dependence of structure, charge distribution, and absorption spectrum in the photochromic merocyanine− spiropyran pair
NA Murugan, S Chakrabarti, H Ågren
The Journal of Physical Chemistry B 115 (14), 4025-4032, 2011
Demystifying the solvatochromic reversal in Brooker’s merocyanine dye
NA Murugan, J Kongsted, Z Rinkevicius, H Ågren
Physical Chemistry Chemical Physics 13 (4), 1290-1292, 2011
Structure-based drug repurposing: Traditional and advanced AI/ML-aided methods
C Choudhury, NA Murugan, UD Priyakumar
Drug Discovery Today 27 (7), 1847-1861, 2022
Modeling the structure and absorption spectra of stilbazolium merocyanine in polar and nonpolar solvents using hybrid QM/MM techniques
N Arul Murugan, J Kongsted, Z Rinkevicius, K Aidas, H Ågren
The Journal of Physical Chemistry B 114 (42), 13349-13357, 2010
Conformations, structural transitions and visible near-infrared absorption spectra of four-, five-and six-coordinated Cu (II) aqua complexes
KJ de Almeida, NA Murugan, Z Rinkevicius, HW Hugosson, O Vahtras, ...
Physical Chemistry Chemical Physics 11 (3), 508-519, 2009
Investigation of the binding profiles of AZD2184 and thioflavin T with amyloid-β (1–42) fibril by molecular docking and molecular dynamics methods
G Kuang, NA Murugan, Y Tu, A Nordberg, H Ågren
The Journal of Physical Chemistry B 119 (35), 11560-11567, 2015
A Review on Parallel Virtual Screening Softwares for High-Performance Computers
NA Murugan, A Podobas, D Gadioli, E Vitali, G Palermo, S Markidis
Pharmaceuticals 15 (1), 63, 2022
Optimization of N-Substituted Oseltamivir Derivatives as Potent Inhibitors of Group-1 and-2 Influenza A Neuraminidases, Including a Drug-Resistant Variant
J Zhang, V Poongavanam, D Kang, C Bertagnin, H Lu, X Kong, H Ju, X Lu, ...
Journal of medicinal chemistry 61 (14), 6379-6397, 2018
Dioxygen spectra and bioactivation
BF Minaev, NA Murugan, H Ågren
International Journal of Quantum Chemistry 113 (14), 1847-1867, 2013
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