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Journal of Biomolecular Structure and Dynamics Volume 39, 2021 - Issue 16
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Dual inhibitors of SARS-CoV-2 proteases: pharmacophore and molecular dynamics based drug repositioning and phytochemical leads

Kartik Mitraa Department of Biotechnology, Bio-Engineering and Drug Design Lab, Bhupat and Jyoti Mehta School of Biosciences, Indian Institute of Technology-Madras, Adayar, Chennai, Tamil Nadu, IndiaORCID Iconhttps://orcid.org/0000-0003-4891-1463
ORCID Icon,
Prasanth Ghantab Department of Biosciences, Sri Sathya Sai Institute of Higher Learning, Puttaparthi, Andhra Pradesh, IndiaORCID Iconhttps://orcid.org/0000-0001-5830-112X
ORCID Icon,
Sushank Acharyaa Department of Biotechnology, Bio-Engineering and Drug Design Lab, Bhupat and Jyoti Mehta School of Biosciences, Indian Institute of Technology-Madras, Adayar, Chennai, Tamil Nadu, India
,
Gayathri Chakrapania Department of Biotechnology, Bio-Engineering and Drug Design Lab, Bhupat and Jyoti Mehta School of Biosciences, Indian Institute of Technology-Madras, Adayar, Chennai, Tamil Nadu, India
,
Basavaraju Ramaiahb Department of Biosciences, Sri Sathya Sai Institute of Higher Learning, Puttaparthi, Andhra Pradesh, IndiaORCID Iconhttps://orcid.org/0000-0003-1236-1033
ORCID Icon &
Mukesh Doblea Department of Biotechnology, Bio-Engineering and Drug Design Lab, Bhupat and Jyoti Mehta School of Biosciences, Indian Institute of Technology-Madras, Adayar, Chennai, Tamil Nadu, IndiaCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0002-4335-0698
ORCID Icon
Pages 6324-6337 | Received 10 Jun 2020, Accepted 01 Jul 2020, Published online: 22 Jul 2020

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S. Rahul & Angana Sarkar. (2022) Microbial based natural compounds as potential inhibitors for SARS-CoV-2 Papain-like protease (PLpro): a molecular docking and dynamic simulation study. Journal of Biomolecular Structure and Dynamics 40:24, pages 13848-13858.
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Armin Zarei, Ali Ramazani, Saeed Pourmand, Ahmad Sattari, Aram Rezaei & Sajad Moradi. (2022) In silico evaluation of COVID-19 main protease interactions with honeybee natural products for discovery of high potential antiviral compounds. Natural Product Research 36:16, pages 4254-4260.
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Articles from other publishers (12)

Reji Manjunathan, Vijayalakshmi Periyaswami, Kartik Mitra, Arokiaraj Sherlin Rosita, Medha Pandya, Jayaraman Selvaraj, Lokesh Ravi, Nalini Devarajan & Mukesh Doble. (2022) Molecular docking analysis reveals the functional inhibitory effect of Genistein and Quercetin on TMPRSS2: SARS-COV-2 cell entry facilitator spike protein. BMC Bioinformatics 23:1.
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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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Mohamed Fadlalla, Mazin Ahmed, Musab Ali, Abdulrhman A. Elshiekh & Bashir A. Yousef. (2022) Molecular Docking as a Potential Approach in Repurposing Drugs Against COVID-19: a Systematic Review and Novel Pharmacophore Models. Current Pharmacology Reports 8:3, pages 212-226.
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Luis Heriberto Vázquez-Mendoza, Humberto L. Mendoza-Figueroa, Juan Benjamín García-Vázquez, José Correa-Basurto & Jazmín García-Machorro. (2022) In Silico Drug Repositioning to Target the SARS-CoV-2 Main Protease as Covalent Inhibitors Employing a Combined Structure-Based Virtual Screening Strategy of Pharmacophore Models and Covalent Docking. International Journal of Molecular Sciences 23:7, pages 3987.
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Mai E. Shoman, Amer Ali Abd El-Hafeez, Moteb Khobrani, Abdullah A. Assiri, Sultan S. Al Thagfan, Eman M. Othman & Ahmed R. N. Ibrahim. (2022) Molecular docking and dynamic simulations study for repurposing of multitarget coumarins against SARS-CoV-2 main protease, papain-like protease and RNA-dependent RNA polymerase. Pharmacia 69:1, pages 211-226.
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Guillem Macip, Pol Garcia‐Segura, Júlia Mestres‐Truyol, Bryan Saldivar‐Espinoza, María José Ojeda‐Montes, Aleix Gimeno, Adrià Cereto‐Massagué, Santiago Garcia‐Vallvé & Gerard Pujadas. (2021) Haste makes waste: A critical review of docking‐based virtual screening in drug repurposing for SARS‐CoV‐2 main protease (M‐pro) inhibition. Medicinal Research Reviews 42:2, pages 744-769.
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G. Koteswara Reddy, V. Renuka, A. Chandana & K.S.Y. Navya. (2022) Novel Targets of SARS-CoV-2 and Potential Inhibitors against the Viral Targeted Proteins: A Review. Asian Journal of Chemistry 34:6, pages 1354-1360.
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Haruna Isiyaku Umar, Bushra Siraj, Adeola Ajayi, Tajudeen O. Jimoh & Prosper Obed Chukwuemeka. (2021) Molecular docking studies of some selected gallic acid derivatives against five non-structural proteins of novel coronavirus. Journal of Genetic Engineering and Biotechnology 19:1.
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Riccardo Zanni, Maria Galvez-Llompart & Jorge Galvez. (2021) Computational analysis of macrolides as SARS-CoV-2 main protease inhibitors: a pattern recognition study based on molecular topology and validated by molecular docking. New Journal of Chemistry 45:19, pages 8654-8675.
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Konstantina Vougogiannopoulou, Angela Corona, Enzo Tramontano, Michael N. Alexis & Alexios-Leandros Skaltsounis. (2021) Natural and Nature-Derived Products Targeting Human Coronaviruses. Molecules 26:2, pages 448.
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Ankit Mittal & Rita Kakkar. (2021) Synthetic methods and biological applications of retrochalcones isolated from the root of Glycyrrhiza species: A review. Results in Chemistry 3, pages 100216.
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Hossein Abolhassani, Ghazal Bashiri, Mahdi Montazeri, Hasan Kouchakzadeh, Seyed Abbas Shojaosadati & Seyed Ehsan Ranaei Siadat. 2021. COVID-19. COVID-19 1 26 .

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