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Journal of Biomolecular Structure and Dynamics Volume 41, 2023 - Issue 24
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Research Articles

Molecular recognition of bio-active triterpenoids from Swertia chirayita towards hepatitis Delta antigen: a mechanism through docking, dynamics simulation, Gibbs free energy landscape

Maheswata MoharanaDepartment of Chemistry, National Institute of Technology, Raipur, IndiaORCID Iconhttps://orcid.org/0000-0001-7162-1611View further author information
ORCID Icon,
Subrat Kumar PattanayakDepartment of Chemistry, National Institute of Technology, Raipur, IndiaCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0003-4174-2089View further author information
ORCID Icon &
Fahmida KhanDepartment of Chemistry, National Institute of Technology, Raipur, IndiaCorrespondence[email protected]
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Pages 14651-14664 | Received 29 Oct 2022, Accepted 18 Feb 2023, Published online: 01 Mar 2023

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Moulay Ahfid El Alaouy, Marwa Alaqarbeh, Mohamed Ouabane, Hanane Zaki, Mohamed ElBouhi, Hassan Badaoui, Youness Moukhliss, Abdelouahid Sbai, Hamid Maghat, Tahar Lakhlifi & Mohammed Bouachrine. (2023) Computational Prediction of 3,5-Diaryl-1H-Pyrazole and spiropyrazolines derivatives as potential acetylcholinesterase inhibitors for alzheimer disease treatment by 3D-QSAR, molecular docking, molecular dynamics simulation, and ADME-Tox. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-14.
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Amina Javid & Mehboob Ahmed. (2023) A computational odyssey: uncovering classical β-lactamase inhibitors in dry fruits. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-27.
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Maheswata Moharana, Prakash Chandra Maharana, Subrat Kumar Pattanayak & Fahmida Khan. (2023) Effect of temperature on hepatitis a virus and exploration of binding mode mechanism of phytochemicals from tinospora cordifolia: an insight into molecular docking, MM/GBSA, and molecular dynamics simulation study. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-17.
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Articles from other publishers (3)

Sofía Isabel Cuevas-Cianca, Cristian Romero-Castillo, José Luis Gálvez-Romero, Eugenio Sánchez-Arreola, Zaida Nelly Juárez & Luis Ricardo Hernández. (2023) Latin American Plants against Microorganisms. Plants 12:23, pages 3997.
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Ahmed M. El-Saghier, Souhaila S. Enaili, Aly Abdou & Asmaa M. Kadry. (2023) An efficient eco-friendly, simple, and green synthesis of some new spiro-N-(4-sulfamoyl-phenyl)-1,3,4-thiadiazole-2-carboxamide derivatives as potential inhibitors of SARS-CoV-2 proteases: drug-likeness, pharmacophore, molecular docking, and DFT exploration. Molecular Diversity.
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Saad Shaaban, Aly Abdou, Abdulrahman G. Alhamzani, Mortaga M. Abou-Krisha, Mahmoud A. Al-Qudah, Mohamed Alaasar, Ibrahim Youssef & Tarek A. Yousef. (2023) Synthesis and in Silico Investigation of Organoselenium-Clubbed Schiff Bases as Potential Mpro Inhibitors for the SARS-CoV-2 Replication. Life 13:4, pages 912.
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