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Journal of Biomolecular Structure and Dynamics Volume 41, 2023 - Issue 1
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Research Articles

Discovery of potential Aurora-A kinase inhibitors by 3D QSAR pharmacophore modeling, virtual screening, docking, and MD simulation studies

Gurubasavaraja Swamy P. M.Integrated drug discovery center, Department of Pharmaceutical Chemistry, Acharya & BM Reddy College of Pharmacy, Bengaluru, IndiaCorrespondence[email protected]
,
Nahid AbbasIntegrated drug discovery center, Department of Pharmaceutical Chemistry, Acharya & BM Reddy College of Pharmacy, Bengaluru, IndiaORCID Iconhttps://orcid.org/0000-0002-2877-760X
ORCID Icon,
Prasad Sanjay DhiwarIntegrated drug discovery center, Department of Pharmaceutical Chemistry, Acharya & BM Reddy College of Pharmacy, Bengaluru, IndiaORCID Iconhttps://orcid.org/0000-0002-2267-9494
ORCID Icon,
Ekta SinghIntegrated drug discovery center, Department of Pharmaceutical Chemistry, Acharya & BM Reddy College of Pharmacy, Bengaluru, IndiaORCID Iconhttps://orcid.org/0000-0001-6268-2041
ORCID Icon,
Abhishek GharaIntegrated drug discovery center, Department of Pharmaceutical Chemistry, Acharya & BM Reddy College of Pharmacy, Bengaluru, IndiaORCID Iconhttps://orcid.org/0000-0002-4844-5776
ORCID Icon &
Arka DasIntegrated drug discovery center, Department of Pharmaceutical Chemistry, Acharya & BM Reddy College of Pharmacy, Bengaluru, IndiaORCID Iconhttps://orcid.org/0000-0002-8862-7515
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Pages 125-146 | Received 12 Feb 2021, Accepted 04 Nov 2021, Published online: 23 Nov 2021

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Wahyu Eko Prasetyo, Heri Purnomo, Miracle Sadrini, Fajar Rakhman Wibowo, Maulidan Firdaus & Triana Kusumaningsih. (2023) Identification of potential bioactive natural compounds from Indonesian medicinal plants against 3-chymotrypsin-like protease (3CLpro) of SARS-CoV-2: molecular docking, ADME/T, molecular dynamic simulations, and DFT analysis. Journal of Biomolecular Structure and Dynamics 41:10, pages 4467-4484.
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Mudasir Nabi Peerzada, Masood Ahmad Rizvi, Ajeesh Kumar KK, Ankita Sahu & Saurabh Verma. 2023. Nature-Inspired Intelligent Computing Techniques in Bioinformatics. Nature-Inspired Intelligent Computing Techniques in Bioinformatics 309 328 .
Tassanee Ongtanasup, Anisha Mazumder, Anupma Dwivedi & Komgrit Eawsakul. (2022) Homology Modeling, Molecular Docking, Molecular Dynamic Simulation, and Drug-Likeness of the Modified Alpha-Mangostin against the β-Tubulin Protein of Acanthamoeba Keratitis. Molecules 27:19, pages 6338.
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