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Journal of Biomolecular Structure and Dynamics Volume 34, 2016 - Issue 10
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Research Articles

Identification of potential inhibitors for AIRS from de novo purine biosynthesis pathway through molecular modeling studies – a computational approach

R. Guru Raj RaoStructural Biology and Bio-Computing Lab, Department of Bioinformatics, Alagappa University, Karaikudi630 004, Tamil Nadu, India
,
Jayashree BiswalStructural Biology and Bio-Computing Lab, Department of Bioinformatics, Alagappa University, Karaikudi630 004, Tamil Nadu, India
,
Prabhu DhamodharanStructural Biology and Bio-Computing Lab, Department of Bioinformatics, Alagappa University, Karaikudi630 004, Tamil Nadu, India
,
Surekha KanagarajanStructural Biology and Bio-Computing Lab, Department of Bioinformatics, Alagappa University, Karaikudi630 004, Tamil Nadu, India
&
Jeyakanthan JeyaramanStructural Biology and Bio-Computing Lab, Department of Bioinformatics, Alagappa University, Karaikudi630 004, Tamil Nadu, IndiaCorrespondence[email protected]
[email protected]
Pages 2199-2213 | Received 08 Aug 2015, Accepted 16 Oct 2015, Published online: 19 May 2016

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Muthusamy Sureshan, Dhamodharan Prabhu & Saraboji Kadhirvel. (2023) Computational identification and experimental validation of anti-filarial lead molecules targeting metal binding/substrate channel residues of Cu/Zn SOD1 from Wuchereria bancrofti. Journal of Biomolecular Structure and Dynamics 41:18, pages 8715-8728.
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Balajee Ramachandran, Venkatesan Srinivasadesikan, Tsz-Min Chou, Jeyaraman Jeyakanthan & Shyi-Long Lee. (2022) Atomistic simulation on flavonoids derivatives as potential inhibitors of bacterial gyrase of Staphylococcus aureus. Journal of Biomolecular Structure and Dynamics 40:10, pages 4314-4327.
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Mutharasappan Nachiappan, Vitul Jain, Amit Sharma, Yogavel Manickam & Jeyaraman Jeyakanthan. (2020) Conformational changes in glutaminyl-tRNA synthetases upon binding of the substrates and analogs using molecular docking and molecular dynamics approaches. Journal of Biomolecular Structure and Dynamics 38:6, pages 1575-1589.
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Mathimaran Amala, Sundaraj Rajamanikandan, Dhamodharan Prabhu, Kanagarajan Surekha & Jeyaraman Jeyakanthan. (2019) Identification of anti-filarial leads against aspartate semialdehyde dehydrogenase of Wolbachia endosymbiont of Brugia malayi: combined molecular docking and molecular dynamics approaches. Journal of Biomolecular Structure and Dynamics 37:2, pages 394-410.
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Prajisha Jayaprakash, Jayashree Biswal, Sureka Kanagarajan, Dhamodharan Prabhu, Prerana Gogoi, Shankar Prasad Kanaujia & Jeyaraman Jeyakanthan. (2019) Design of novel PhMTNA inhibitors, targeting neurological disorder through homology modeling, molecular docking, and dynamics approaches. Journal of Receptors and Signal Transduction 39:1, pages 28-38.
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Articles from other publishers (10)

Balajee Ramachandran, Saravanan Muthupandian, Jeyakanthan Jeyaraman & Bruno Silvester Lopes. (2023) Computational exploration of molecular flexibility and interaction of meropenem analogs with the active site of oxacillinase-23 in Acinetobacter baumannii. Frontiers in Chemistry 11.
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Muthusamy Sureshan, Dhamodharan Prabhu, Sundarraj Rajamanikandan & Kadhirvel Saraboji. (2023) Discovery of potent inhibitors targeting Glutathione S-transferase of Wuchereria bancrofti: a step toward the development of effective anti-filariasis drugs. Molecular Diversity.
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Balajee Ramachandran, Chitra Jeyarajpandian, Jeba Mercy Jeyaseelan, Dhamodharan Prabhu, Sundaraj Rajamanikandan, Pandi Boomi, Ramachandra Venkateswari & Jeyaraman Jeyakanthan. (2022) Quercetin-induced apoptosis in HepG2 cells and identification of quercetin derivatives as potent inhibitors for Caspase-3 through computational methods. Structural Chemistry 33:6, pages 1867-1893.
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Muthusamy Sureshan, Sundarraj Rajamanikandan, Srikanth Srimari, Dhamodharan Prabhu, Jeyaraman Jeyakanthan & Kadhirvel Saraboji. (2022) Designing specific inhibitors against dihydrofolate reductase of W. bancrofti towards drug discovery for lymphatic filariasis. Structural Chemistry 33:3, pages 935-947.
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Muthusamy Sureshan, Dhamodharan Prabhu, Immanuel Aruldoss & Kadhirvel Saraboji. (2022) Potential inhibitors for peroxiredoxin 6 of W. bancrofti: A combined study of modelling, structure-based drug design and MD simulation. Journal of Molecular Graphics and Modelling 112, pages 108115.
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Saritha Poopandi, Rajamanikandan Sundaraj, Raji Rajmichael, Sindhu Thangaraj, Prabhu Dhamodharan, Jayashree Biswal, Veerapandiyan Malaisamy, Chitra Jeyaraj Pandian & Jeyakanthan Jeyaraman. (2021) Computational screening of potential inhibitors targeting MurF of Brugia malayi Wolbachia through multi-scale molecular docking, molecular dynamics and MM-GBSA analysis. Molecular and Biochemical Parasitology 246, pages 111427.
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Dhamodharan Prabhu, Sundaraj Rajamanikandan, Muthusamy Sureshan, Jeyaraman Jeyakanthan & Kadhirvel Saraboji. (2021) Modelling studies reveal the importance of the C-terminal inter motif loop of NSP1 as a promising target site for drug discovery and screening of potential phytochemicals to combat SARS-CoV-2. Journal of Molecular Graphics and Modelling 106, pages 107920.
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Guru Raj Rao RaviJayashree BiswalSureka KanagarajanJeyaraman Jeyakanthan. (2019) Exploration of N5-CAIR Mutase Novel Inhibitors from Pyrococcus horikoshii OT3: A Computational Study . Journal of Computational Biology 26:5, pages 457-472.
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Dhamodharan Prabhu, Ramasamy Vidhyavathi & Jeyaraman Jeyakanthan. (2017) Computational identification of potent inhibitors for Streptomycin 3″-adenylyltransferase of Serratia marcescens. Microbial Pathogenesis 103, pages 94-106.
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Claudiu Lungu, Mircea Diudea, Mihai Putz & Ireneusz Grudziński. (2016) Linear and Branched PEIs (Polyethylenimines) and Their Property Space. International Journal of Molecular Sciences 17:4, pages 555.
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