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Subramani Karthikeyan, Maria Grishina, Saravanan Kandasamy, Rajendiran Mangaiyarkarasi, Anitha Ramamoorthi, Shanmugavel Chinnathambi, Ganesh N. Pandian & L. John Kennedy. (2023) A review on medicinally important heterocyclic compounds and importance of biophysical approach of underlying the insight mechanism in biological environment. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-21.
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Kandasamy Saravanan, Srinivasan Sugarthi, Suresh Suganya & Poomani Kumaradhas. (2022) Probing the intermolecular interactions, binding affinity, charge density distribution and dynamics of silibinin in dual targets AChE and BACE1: QTAIM and molecular dynamics perspective. Journal of Biomolecular Structure and Dynamics 40:23, pages 12880-12894.
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Shumaila Afrin, Yusra Rahman, Mustafa Alhaji Isa, Shahbaz Ahmed & Mohammad Tabish. (2020) Biophysical insights into the binding characteristics of bovine serum albumin with dipyridamole and the influence of molecular interaction with β cyclodextrin. Journal of Biomolecular Structure and Dynamics 38:10, pages 3046-3058.
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Maharajan Sivakumar, Kandasamy Saravanan, Velautham Saravanan, Srinivasan Sugarthi, Shankar Madan kumar, Mustafa Alhaji Isa, Perumal Rajakumar & Sanmargam Aravindhan. (2020) Discovery of new potential triplet acting inhibitor for Alzheimer’s disease via X-ray crystallography, molecular docking and molecular dynamics. Journal of Biomolecular Structure and Dynamics 38:7, pages 1903-1917.
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Kandasamy Saravanan, Govindasamy Hunday & Poomani Kumaradhas. (2020) Binding and stability of indirubin-3-monoxime in the GSK3β enzyme: a molecular dynamics simulation and binding free energy study. Journal of Biomolecular Structure and Dynamics 38:4, pages 957-974.
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Kandasamy Saravanan, Magudeeswaran Sivanandam, Govindasamy Hunday, Lakshmanan Mathiyalagan & Poomani Kumaradhas. (2019) Investigation of intermolecular interactions and stability of verubecestat in the active site of BACE1: Development of first model from QM/MM-based charge density and MD analysis. Journal of Biomolecular Structure and Dynamics 37:9, pages 2339-2354.
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Maryam Kamshad, Mahtab Jahanshah Talab, Sima Beigoli, Atena Sharifirad & Jamshidkhan Chamani. (2019) Use of spectroscopic and zeta potential techniques to study the interaction between lysozyme and curcumin in the presence of silver nanoparticles at different sizes. Journal of Biomolecular Structure and Dynamics 37:8, pages 2030-2040.
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Xiaodi Niu, Yawen Gao, Yiding Yu, Yanan Yang, Guizhen Wang, Lin Sun & Hongsu Wang. (2019) Molecular Modelling reveals the inhibition mechanism and structure–activity relationship of curcumin and its analogues to Staphylococcal aureus Sortase A. Journal of Biomolecular Structure and Dynamics 37:5, pages 1220-1230.
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A. L. Pascoini, L. B. Federico, A. L. F. Arêas, B. A. Verde, P. G. Freitas & I. Camps. (2019) In silico development of new acetylcholinesterase inhibitors. Journal of Biomolecular Structure and Dynamics 37:4, pages 1007-1021.
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Magudeeswaran Sivanandam, Kandasamy Saravanan & Poomani Kumaradhas. (2018) Insights into intermolecular interactions, electrostatic properties and the stability of C646 in the binding pocket of p300 histone acetyltransferase enzyme: a combined molecular dynamics and charge density study. Journal of Biomolecular Structure and Dynamics 36:12, pages 3246-3264.
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Poonam Piplani, Manish Sharma, Pakhuri Mehta & Ruchi Malik. (2018)
N-(4-Hydroxyphenyl)-3,4,5-trimethoxybenzamide derivatives as potential memory enhancers: synthesis, biological evaluation and molecular simulation studies. Journal of Biomolecular Structure and Dynamics 36:7, pages 1867-1877.
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Tabassum Hossain, Achintya Saha & Arup Mukherjee. (2018) Exploring molecular structural requirement for AChE inhibition through multi-chemometric and dynamics simulation analyses. Journal of Biomolecular Structure and Dynamics 36:5, pages 1274-1285.
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Nasim Azari Torbat, Iman Akbarzadeh, Niloufar Rezaei, Zahra Salehi Moghaddam, Saba Bazzazan & Ebrahim Mostafavi. (2023) Curcumin-Incorporated Biomaterials: In silico and in vitro evaluation of biological potentials. Coordination Chemistry Reviews 492, pages 215233.
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Nishi Gandha Gogoi, Aziza Rahman, Jiban Saikia, Pankaj Dutta, Anupaul Baruah & Jyotirekha G. Handique. (2022) Enhanced biological activity of Curcumin Cinnamates: an experimental and computational analysis. Medicinal Chemistry Research 31:12, pages 2195-2208.
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Priyashi Rao, Dweipayan Goswami & Rakesh M. Rawal. (2022) Extending the lore of curcumin as dipteran Butyrylcholine esterase (BChE) inhibitor: A holistic molecular interplay assessment. PLOS ONE 17:5, pages e0269036.
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Kandasamy Saravanan, Subramani Karthikeyan, Srinivasan Sugarthi & Arputharaj David Stephen. (2021) Binding studies of known molecules with acetylcholinesterase and bovine serum albumin: A comparative view. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 259, pages 119856.
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Priyashi Rao, Dweipayan Goswami & Rakesh M. Rawal. (2021) Revealing the molecular interplay of curcumin as Culex pipiens Acetylcholine esterase 1 (AChE1) inhibitor. Scientific Reports 11:1.
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R A Mohamed, K K Ong, N Abdul Halim, N A Mohd. Kasim, S A Mohd. Noor, VF Knight, R Muhamad, N S Abdul Latif, H Arif & W MZ Wan Yunus. (2021) 4-Hydroxybenzohydrazide: A Potential Reactivator for Malathion-Inhibited Human Acetylcholinesterase. IOP Conference Series: Materials Science and Engineering 1051:1, pages 012021.
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Alfonso Trezza, Daniele Iovinelli, Annalisa Santucci, Filippo Prischi & Ottavia Spiga. (2020) An integrated drug repurposing strategy for the rapid identification of potential SARS-CoV-2 viral inhibitors. Scientific Reports 10:1.
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R. Niranjana Devi, A. David Stephen, P. Justin, K. Saravanan, Piero Macchi & Christian Jelsch. (2019) Topological and electrostatic properties of diclofenac molecule as a non-steroidal anti-inflammatory drug: An experimental and theoretical study. Journal of Molecular Structure 1196, pages 42-53.
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Kandasamy Saravanan, Magudeeswaran Sivanandam, Govindasamy Hunday, Mysore S. Pavan & Poomani Kumaradhas. (2019) Exploring the different environments effect of piperine via combined crystallographic, QM/MM and molecular dynamics simulation study. Journal of Molecular Graphics and Modelling 92, pages 280-295.
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Josephine M. Gießel, Immo Serbian, Anne Loesche & René Csuk. (2019) Substituted cinnamic anhydrides act as selective inhibitors of acetylcholinesterase. Bioorganic Chemistry 90, pages 103058.
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Perihan Kubra Akman, Fatih Bozkurt, Mohammed Balubaid & Mustafa Tahsin Yilmaz. (2019) Fabrication of Curcumin-loaded Gliadin Electrospun Nanofibrous Structures and Bioactive Properties. Fibers and Polymers 20:6, pages 1187-1199.
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Kandasamy Saravanan & Poomani Kumaradhas. (2019) Acylguanidine-BACE1 complex: Insights of intermolecular interactions and dynamics. Journal of Theoretical Biology 464, pages 33-49.
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