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Journal of Biomolecular Structure and Dynamics Volume 40, 2022 - Issue 17
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Research Articles

Repurposing of anticancer phytochemicals for identifying potential fusion inhibitor for SARS-CoV-2 using molecular docking and molecular dynamics (MD) simulations

Chirag N. Patela Department of Botany, Bioinformatics, and Climate Change Impacts Management, School of Sciences, Gujarat University, Ahmedabad, Gujarat, IndiaORCID Iconhttps://orcid.org/0000-0003-0777-7720View further author information
ORCID Icon,
Dweipayan Goswamib Department of Microbiology & Biotechnology, School of Sciences, Gujarat University, Ahmedabad, Gujarat, IndiaORCID Iconhttps://orcid.org/0000-0003-0165-0294View further author information
ORCID Icon,
Prasanth Kumar Sivakumara Department of Botany, Bioinformatics, and Climate Change Impacts Management, School of Sciences, Gujarat University, Ahmedabad, Gujarat, IndiaORCID Iconhttps://orcid.org/0000-0003-3461-2489View further author information
ORCID Icon &
Himanshu A. Pandyaa Department of Botany, Bioinformatics, and Climate Change Impacts Management, School of Sciences, Gujarat University, Ahmedabad, Gujarat, IndiaCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0003-4536-9541View further author information
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Pages 7744-7761 | Received 21 Oct 2020, Accepted 05 Mar 2021, Published online: 22 Mar 2021

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Bhavika Batra, Suchetha Srinivasan, Santhana Gopalakrishnan Gopalakrishnan, Chirag N. Patel, Vikas Kumar, Anuradha Sourirajan & Kamal Dev. (2023) Molecular insights into the interaction of eighteen different variants of SARS-CoV-2 spike proteins with sixteen therapeutically important phytocompounds: in silico approach. Journal of Biomolecular Structure and Dynamics 41:22, pages 12880-12907.
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Articles from other publishers (12)

Saghi Sepehri, Yasin Panahi, Daniyal Abbasi, Mahsa Jafari, Vahed Adhami & Ghazaleh Farhadi. (2024) Synthesis, evaluation of the cytotoxicity, apoptosis induction in AGS cell line and gene expression and molecular modeling studies of novel tetrahydropyrimidine derivatives. Arabian Journal of Chemistry 17:1, pages 105448.
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Nihal Patel, Krunal Modi, Keyur Bhatt, Jaymin Parikh, Ajay Desai, Bhavesh Jain, Nirali Parmar, Chirag N. Patel, Alan Liska, Jiri Ludvik, Shibu Pillai & Brij Mohan. (2023) Propyl-phthalimide Cyclotricatechylene-Based Chemosensor for Sulfosulfuron Detection: Hybrid Computational and Experimental Approach. ACS Omega 8:44, pages 41523-41536.
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Rohit Patel, Karan Prajapati, Dweipayan Goswami & Meenu Saraf. (2023) Probing the effects of streptomycin on Brassica napus germination and assessing its molecular interactions using extensive molecular dynamics (MD) simulations. Scientific Reports 13:1.
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Himali Upadhyay, Uma Harikrishnan, Devanshi Bhatt, Namrata Dhadnekar, Kapil Kumar, Manthan Panchal, Pooja Trivedi, Gaurang Sindhav & Krunal Modi. (2023) A Highly Selective Pyrene Appended Oxacalixarene Receptor for MNA and 4-NP Detection: an Experimental and Computational Study. Journal of Fluorescence.
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Nihal Patel, Krunal Modi, Jaymin Parikh, Keyur Bhatt, Chirag Patel, Alan Liska & Jiri Ludvik. (2023) Computational and experimental insights into the synthesis and sensing of Ytterbium(III) with a phthalimide-functionalized cyclotriveratrylene ligand. Journal of the Iranian Chemical Society 20:9, pages 2307-2318.
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Chirag N. Patel, Raghvendra Mall & Halima Bensmail. (2023) AI-driven drug repurposing and binding pose meta dynamics identifies novel targets for monkeypox virus. Journal of Infection and Public Health 16:5, pages 799-807.
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Christy Joy & Marria C. Cyriac. 2023. Proceedings of the Conference BioSangam 2022: Emerging Trends in Biotechnology (BIOSANGAM 2022). Proceedings of the Conference BioSangam 2022: Emerging Trends in Biotechnology (BIOSANGAM 2022) 58 69 .
Jeffry Medina-Barandica, Neyder Contreras-Puentes, Arnulfo Tarón-Dunoyer, Marlene Durán-Lengua & Antistio Alviz-Amador. (2023) In-silico study for the identification of potential destabilizers between the spike protein of SARS-CoV-2 and human ACE-2. Informatics in Medicine Unlocked 40, pages 101278.
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Xudong Lü, Cuiyue Feng, Ruijie Lü, Xiyu Wei, Shuai Fan, Maocai Yan, Xiandui Zhu, Zhifei Zhang & Zhaoyong Yang. (2022) Identification of potential inhibitors of omicron variant of SARS-Cov-2 RBD based virtual screening, MD simulation, and DFT. Frontiers in Chemistry 10.
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Kaifu Gao, Rui Wang, Jiahui Chen, Limei Cheng, Jaclyn Frishcosy, Yuta Huzumi, Yuchi Qiu, Tom Schluckbier, Xiaoqi Wei & Guo-Wei Wei. (2022) Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2. Chemical Reviews 122:13, pages 11287-11368.
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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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Dweipayan Goswami. (2021) Comparative assessment of RNA-dependent RNA polymerase (RdRp) inhibitors under clinical trials to control SARS-CoV2 using rigorous computational workflow. RSC Advances 11:46, pages 29015-29028.
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