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Journal of Biomolecular Structure and Dynamics Volume 39, 2021 - Issue 8
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Research Articles

Structural insights into the Zika virus NS1 protein inhibition using a computational approach

Nasir Ahmada Department of Chemistry, Islamia College University, Peshawar, Pakistan
,
Syed Lal Badshaha Department of Chemistry, Islamia College University, Peshawar, PakistanCorrespondence[email protected] [email protected]
,
Muhammad Junaidb State Key Laboratory of Microbial Metabolism, Department of Bioinformatics and Biostatistics, National Experimental Teaching Center for Life Sciences and Biotechnology, College of Life Sciences and Biotechnology, Shanghai Jiao Tong University, Shanghai, China
,
Ashfaq Ur Rehmanb State Key Laboratory of Microbial Metabolism, Department of Bioinformatics and Biostatistics, National Experimental Teaching Center for Life Sciences and Biotechnology, College of Life Sciences and Biotechnology, Shanghai Jiao Tong University, Shanghai, China
,
Akhtar Muhammada Department of Chemistry, Islamia College University, Peshawar, Pakistan
&
Khalid Khana Department of Chemistry, Islamia College University, Peshawar, PakistanCorrespondence[email protected] [email protected]
Pages 3004-3011 | Received 24 Mar 2020, Accepted 16 Apr 2020, Published online: 06 May 2020

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Bibi Kubra, Syed Lal Badshah, Shah Faisal, Mohamed Sharaf, Abdul-Hamid Emwas, Mariusz Jaremko & Mohnad Abdalla. (2023) Inhibition of the predicted allosteric site of the SARS-CoV-2 main protease through flavonoids. Journal of Biomolecular Structure and Dynamics 41:18, pages 9103-9120.
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Gisele Strieder Philippsen & Flavio Augusto Vicente Seixas. (2023) In silico identification of D449-0032 compound as a putative SARS-CoV-2 Mpro inhibitor. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-8.
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Gabriela de Lima Menezes, Marielena Vogel Saivish, Maurício Lacerda Nogueira & Roosevelt Alves da Silva. (2023) Virtual screening of small natural compounds against NS1 protein of DENV, YFV and ZIKV. Journal of Biomolecular Structure and Dynamics 41:7, pages 2981-2991.
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Hind Lafridi, Faisal A. Almalki, Taibi Ben Hadda, Malika Berredjem, Sarkar M. A. Kawsar, Ali M. Alqahtani, Eman R. Esharkawy, Brahim Lakhrissi & Hsaine Zgou. (2023) In silico evaluation of molecular interactions between macrocyclic inhibitors with the HCV NS3 protease. Docking and identification of antiviral pharmacophore site. Journal of Biomolecular Structure and Dynamics 41:6, pages 2260-2273.
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Laxman Durgam & Lalitha Guruprasad. (2022) Molecular mechanism of ATP and RNA binding to Zika virus NS3 helicase and identification of repurposed drugs using molecular dynamics simulations. Journal of Biomolecular Structure and Dynamics 40:23, pages 12642-12659.
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Zhiyong Tian, Luyao Tian, Sihan Zhao, Man Shi, Shudi Guo, Chaojie Wang, Zhihui Tian & Xiaohui He. (2022) Study on the interaction of polyamine transport (PAT) and 4-Chloro-naphthalimide-homospermidine conjugate (4-ClNAHSPD) by molecular docking and dynamics. Journal of Biomolecular Structure and Dynamics 40:1, pages 290-296.
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Rajat Pant, Ravi Kumar, Shilpa Sharma, Ramanathan Karuppasamy & Shanthi Veerappapillai. Exploring the potential of Halalkalibacterium halodurans laccase for endosulfan and chlorophacinone degradation: insights from molecular docking and molecular dynamics simulations. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-15.
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Articles from other publishers (8)

Chun-Hui Ma, Ji-Feng Zhao, Xu-Guang Zhang, Chuan-Hua Ding, Hui-Hui Hao, Ying-Hui Ji, Li-Peng Li, Zhen-Tao Guo & Wen-Shan Liu. (2024) Discovery of ellagic acid as a competitive inhibitor of Src homology phosphotyrosyl phosphatase 2 (SHP2) for cancer treatment: In vitro and in silico study. International Journal of Biological Macromolecules 254, pages 127845.
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Shah Faisal, Syed Lal Badshah, Bibi Kubra, Abdul-Hamid Emwas & Mariusz Jaremko. (2023) Alkaloids as potential antivirals. A comprehensive review. Natural Products and Bioprospecting 13:1.
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Shah Faisal, Syed Lal Badshah, Mohamed Sharaf & Mohnad Abdalla. (2022) Insight into the Hantaan virus RNA-dependent RNA polymerase inhibition using in-silico approaches. Molecular Diversity 27:6, pages 2505-2522.
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Shah Faisal, Syed Lal Badshah, Bibi Kubra, Mohamed Sharaf, Abdul-Hamid Emwas, Mariusz Jaremko & Mohnad Abdalla. (2022) Identification and Inhibition of the Druggable Allosteric Site of SARS-CoV-2 NSP10/NSP16 Methyltransferase through Computational Approaches. Molecules 27:16, pages 5241.
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Shobana Sundar, Shanmughavel Piramanayagam & Jeyakumar Natarajan. (2022) A review on structural genomics approach applied for drug discovery against three vector-borne viral diseases: Dengue, Chikungunya and Zika. Virus Genes 58:3, pages 151-171.
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Yufan Wu, Zhuxian Wang, Qunqun Du, Zhaoming Zhu, Tingting Chen, Yaqi Xue, Yuan Wang, Quanfu Zeng, Chunyan Shen, Cuiping Jiang, Li Liu, Hongxia Zhu & Qiang Liu. (2022) Pharmacological Effects and Underlying Mechanisms of Licorice-Derived Flavonoids. Evidence-Based Complementary and Alternative Medicine 2022, pages 1-25.
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Shah Faisal, Syed Lal Badshah, Bibi Kubra, Mohamed Sharaf, Abdul-Hamid Emwas, Mariusz Jaremko & Mohnad Abdalla. (2021) Computational Study of SARS-CoV-2 RNA Dependent RNA Polymerase Allosteric Site Inhibition. Molecules 27:1, pages 223.
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Syed Lal Badshah & Abdul Naeem. (2022) Computational Simulation of Conjugated Cholera Toxin Protein. Molecular Genetics, Microbiology and Virology 36:S1, pages S13-S22.
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