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Journal of Biomolecular Structure and Dynamics Volume 39, 2021 - Issue 7
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Research Articles

In-silico approaches to detect inhibitors of the human severe acute respiratory syndrome coronavirus envelope protein ion channel

Manoj Kumar Guptaa Department of Biotechnology & Bioinformatics, Yogi Vemana University, Kadapa, Andhra Pradesh, IndiaORCID Iconhttps://orcid.org/0000-0003-1558-9471
ORCID Icon,
Sarojamma Vemulab Department of Microbiology, Government Medical College, Anantapur, Andhra Pradesh, India
,
Ravindra Dondec ICAR-National Rice Research Institute, Cuttack, Odisha, India
,
Gayatri Goudac ICAR-National Rice Research Institute, Cuttack, Odisha, India
,
Lambodar Beherac ICAR-National Rice Research Institute, Cuttack, Odisha, India
&
Ramakrishna Vaddea Department of Biotechnology & Bioinformatics, Yogi Vemana University, Kadapa, Andhra Pradesh, IndiaCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0002-5223-7208
ORCID Icon
Pages 2617-2627 | Received 24 Mar 2020, Accepted 30 Mar 2020, Published online: 15 Apr 2020

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Keshav S. Moharir, Sumit K. Arora, Subhash R. Yende, Govind K. Lohiya & Sapan K. Shah. (2021) Challenges and Progress in Vaccine Development for COVID-19 Coronavirus (SARS-CoV-2): A Review. The Open COVID Journal 1:1, pages 65-76.
Crossref
Olusola Olalekan Elekofehinti, Opeyemi Iwaloye, Olorunfemi R. Molehin & Courage D. Famusiwa. (2021) Identification of lead compounds from large natural product library targeting 3C-like protease of SARS-CoV-2 using E-pharmacophore modelling, QSAR and molecular dynamics simulation. In Silico Pharmacology 9:1.
Crossref
Yves Pacheco, Dominique Valeyre, Thomas El Jammal, Maxime Vallee, Fabien Chevalier, Jérôme Lamartine, Dominique Sigaudo-Roussel, Bernard Verrier, Dominique Israel-Biet, Nathalie Freymond, Vincent Cottin & Alain Calender. (2021) Autophagy and Mitophagy-Related Pathways at the Crossroads of Genetic Pathways Involved in Familial Sarcoidosis and Host-Pathogen Interactions Induced by Coronaviruses. Cells 10:8, pages 1995.
Crossref
Bhaskarjyoti Gogoi, Purvita Chowdhury, Nabajyoti Goswami, Neelutpal Gogoi, Tufan Naiya, Pankaj Chetia, Saurov Mahanta, Dipak Chetia, Bhaben Tanti, Probodh Borah & Pratap Jyoti Handique. (2021) Identification of potential plant-based inhibitor against viral proteases of SARS-CoV-2 through molecular docking, MM-PBSA binding energy calculations and molecular dynamics simulation. Molecular Diversity 25:3, pages 1963-1977.
Crossref
Majid Hassanzadeganroudsari, Amir Ahmadi, Niloufar Rashidi, Md Hossain, Amanda Habib & Vasso Apostolopoulos. (2021) Computational Chemistry to Repurposing Drugs for the Control of COVID-19. Biologics 1:2, pages 111-128.
Crossref
Sajjad Ahmad, Yasir Waheed, Asma Abro, Sumra Wajid Abbasi & Saba Ismail. (2021) Molecular screening of glycyrrhizin-based inhibitors against ACE2 host receptor of SARS-CoV-2. Journal of Molecular Modeling 27:7.
Crossref
Fatma ALOĞLU & Zeynep Şilan TURHAN. (2021) Covid-19’da Kullanılan İlaçların Hesapsal ÇalışmalarıComputational Studies of Drugs Used in Covid-19. Caucasian Journal of Science 8:1, pages 93-107.
Crossref
Elham Bidram, Yasaman Esmaeili, Abbas Amini, Rossella Sartorius, Franklin R. Tay, Laleh Shariati & Pooyan Makvandi. (2021) Nanobased Platforms for Diagnosis and Treatment of COVID-19: From Benchtop to Bedside. ACS Biomaterials Science & Engineering 7:6, pages 2150-2176.
Crossref
Zahra Hesari, Samaneh Zolghadri, Sajad Moradi, Mohsen Shahlaei & Elham Tazikeh-Lemeski. (2021) Computational Discovery of SARS-CoV-2 NSP 16 Drug Candidates Based on Pharmacophore Modeling and Molecular Dynamics Simulation. Journal of Computational Biophysics and Chemistry 20:04, pages 377-390.
Crossref
David Cabrera‐Garcia, Ramsey Bekdash, Geoffrey W. Abbott, Masayuki Yazawa & Neil L. Harrison. (2021) The envelope protein of SARS‐CoV‐2 increases intra‐Golgi pH and forms a cation channel that is regulated by pH. The Journal of Physiology 599:11, pages 2851-2868.
Crossref
Anurag Singh & Vandana Gupta. (2021) SARS-CoV-2 therapeutics: how far do we stand from a remedy?. Pharmacological Reports 73:3, pages 750-768.
Crossref
Rachana Singh, Pradhyumna Kumar Singh, Rajnish Kumar, Md. Tanvir Kabir, Mohammad Amjad Kamal, Abdur Rauf, Ghadeer M. Albadrani, Amany A. Sayed, Shaker A. Mousa, Mohamed M. Abdel-Daim & Md. Sahab Uddin. (2021) Multi-Omics Approach in the Identification of Potential Therapeutic Biomolecule for COVID-19. Frontiers in Pharmacology 12.
Crossref
Binod Kumar, Grant M. Hawkins, Tom Kicmal, Enya Qing, Emily Timm & Tom Gallagher. (2021) Assembly and Entry of Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV2): Evaluation Using Virus-Like Particles. Cells 10:4, pages 853.
Crossref
Saurabh K. Sinha, Satyendra K. Prasad, Md Ataul Islam, Sushil K. Chaudhary, Shashikant Singh & Anshul Shakya. (2021) Potential Leads from Liquorice Against SARS-CoV-2 Main Protease using Molecular Docking Simulation Studies. Combinatorial Chemistry & High Throughput Screening 24:4, pages 591-597.
Crossref
Mahsa Kianinia & Seyed Majid Abdoli. (2021) Efficient Production of Light Olefin Based on Methanol Dehydration: Simulation and Design Improvement. Combinatorial Chemistry & High Throughput Screening 24:4, pages 581-586.
Crossref
Arumugam Vijaya Anand, Balasubramanian Balamuralikrishnan, Mohandass Kaviya, Kathirvel Bharathi, Aluru Parithathvi, Meyyazhagan Arun, Nachiappan Senthilkumar, Shanmugam Velayuthaprabhu, Muthukrishnan Saradhadevi, Naif Abdullah Al-Dhabi, Mariadhas Valan Arasu, Mohammad Iqbal Yatoo, Ruchi Tiwari & Kuldeep Dhama. (2021) Medicinal Plants, Phytochemicals, and Herbs to Combat Viral Pathogens Including SARS-CoV-2. Molecules 26:6, pages 1775.
Crossref
Mirela Teodorescu. (2021) An Overview of a Year with COVID-19: What We Know?. Electronic Journal of General Medicine 18:3, pages em286.
Crossref
U. Rutwick Surya & N. Praveen. (2021) A molecular docking study of SARS-CoV-2 main protease against phytochemicals of Boerhavia diffusa Linn. for novel COVID-19 drug discovery. VirusDisease 32:1, pages 46-54.
Crossref
Eva Žerovnik. (2021) Viroporins vs. Other Pore-Forming Proteins: What Lessons Can We Take?. Frontiers in Chemistry 9.
Crossref
Sabhiya Majid, Mosin S. Khan, Samia Rashid, Ayesha Niyaz, Rabia Farooq, Showkat A. Bhat, Hilal A. Wani & Waseem Qureshi. (2021) COVID-19: Diagnostics, Therapeutic Advances, and Vaccine Development. Current Clinical Microbiology Reports 8:3, pages 152-166.
Crossref
Zheyi Liu, Wenxiang Zhang, Binwen Sun, Yaolu Ma, Min He, Yuanjiang Pan & Fangjun Wang. (2021) Probing conformational hotspots for the recognition and intervention of protein complexes by lysine reactivity profiling. Chemical Science 12:4, pages 1451-1457.
Crossref
Manisha Ray, Mukund Namdev Sable, Saurav Sarkar & Vinaykumar Hallur. (2021) Essential interpretations of bioinformatics in COVID-19 pandemic. Meta Gene 27, pages 100844.
Crossref
Ashraf A. Aly, Alaa A. Hassan, Asmaa H. Mohamed, Esraa M. Osman, Stefan Bräse, Martin Nieger, Mahmoud A. A. Ibrahim & Sara M. Mostafa. (2020) Synthesis of 3,3′-methylenebis(4-hydroxyquinolin-2(1H)-ones) of prospective anti-COVID-19 drugs. Molecular Diversity 25:1, pages 461-471.
Crossref
Shashanka K. Prasad, Sushma Pradeep, Chandan Shimavallu, Shiva Prasad Kollur, Asad Syed, Najat Marraiki, Chukwuebuka Egbuna, Mihnea-Alexandru Gaman, Olga Kosakowska, William C. Cho, Kingsley Chukwuemeka Patrick-Iwuanyanwu, Joaquín Ortega Castro, Juan Frau, Norma Flores-Holguín & Daniel Glossman-Mitnik. (2021) Evaluation of Annona muricata Acetogenins as Potential Anti-SARS-CoV-2 Agents Through Computational Approaches. Frontiers in Chemistry 8.
Crossref
Tofael Ahmed Sumon, Md. Ashraf Hussain, Md. Tawheed Hasan, Mahmudul Hasan, Won Je Jang, Eleus Hussain Bhuiya, Abdullah Al Mamun Chowdhury, S. M. Sharifuzzaman, Christopher Lyon Brown, Hyun-Ju Kwon & Eun-Woo Lee. (2021) A Revisit to the Research Updates of Drugs, Vaccines, and Bioinformatics Approaches in Combating COVID-19 Pandemic. Frontiers in Molecular Biosciences 7.
Crossref
Gihanna Galindez, Julian Matschinske, Tim Daniel Rose, Sepideh Sadegh, Marisol Salgado-Albarrán, Julian Späth, Jan Baumbach & Josch Konstantin Pauling. (2021) Lessons from the COVID-19 pandemic for advancing computational drug repurposing strategies. Nature Computational Science 1:1, pages 33-41.
Crossref
Mohadeseh Haji Abdolvahab, Shima Moradi-kalbolandi, Mohammad Zarei, Deepanwita Bose, Keivan Majidzadeh-A & Leila Farahmand. (2021) Potential role of interferons in treating COVID-19 patients. International Immunopharmacology 90, pages 107171.
Crossref
Shokouh Rezaei & Yahya Sefidbakht. 2021. COVID-19. COVID-19 91 120 .
Pushpendra Singh, Manish Kumar Tripathi, Mohammad Yasir, Ruchi Khare, Manoj Kumar Tripathi & Rahul Shrivastava. (2020) Potential Inhibitors for SARS-CoV-2 and Functional Food Components as Nutritional Supplement for COVID-19: A Review. Plant Foods for Human Nutrition 75:4, pages 458-466.
Crossref
Mayank Sharma. (2020) The SARS-CoV-2 and its Similarity to Other Bat-Derived SARS-like Coronaviruses: A Data-Driven Study. The SARS-CoV-2 and its Similarity to Other Bat-Derived SARS-like Coronaviruses: A Data-Driven Study.
Carmen Gil, Tiziana Ginex, Inés Maestro, Vanesa Nozal, Lucía Barrado-Gil, Miguel Ángel Cuesta-Geijo, Jesús Urquiza, David Ramírez, Covadonga Alonso, Nuria E. Campillo & Ana Martinez. (2020) COVID-19: Drug Targets and Potential Treatments. Journal of Medicinal Chemistry 63:21, pages 12359-12386.
Crossref
Anamika Basu, Anasua Sarkar & Ujjwal Maulik. (2020) Molecular docking study of potential phytochemicals and their effects on the complex of SARS-CoV2 spike protein and human ACE2. Scientific Reports 10:1.
Crossref
Divya Mishra, Ashish Mishra, Vivek K. Chaturvedi & M. P. Singh. (2020) An overview of COVID-19 with an emphasis on computational approach for its preventive intervention. 3 Biotech 10:10.
Crossref
Subir Kumar Das. (2020) The Pathophysiology, Diagnosis and Treatment of Corona Virus Disease 2019 (COVID-19). Indian Journal of Clinical Biochemistry 35:4, pages 385-396.
Crossref
P. Chellapandi & S. Saranya. (2020) Genomics insights of SARS-CoV-2 (COVID-19) into target-based drug discovery. Medicinal Chemistry Research 29:10, pages 1777-1791.
Crossref
Sk Abdul Amin & Tarun Jha. (2020) Fight against novel coronavirus: A perspective of medicinal chemists. European Journal of Medicinal Chemistry 201, pages 112559.
Crossref
Farhana Rumzum Bhuiyan, Sabbir Howlader, Topu Raihan & Mahmudul Hasan. (2020) Plants Metabolites: Possibility of Natural Therapeutics Against the COVID-19 Pandemic. Frontiers in Medicine 7.
Crossref
Krzysztof Marciniec, Elwira Chrobak, Aleksandra Dąbrowska, Ewa Bębenek, Monika Kadela-Tomanek, Paweł Pęcak & Stanisław Boryczka. (2020) Phosphate Derivatives of 3-Carboxyacylbetulin: SynThesis, In Vitro Anti-HIV and Molecular Docking Study. Biomolecules 10:8, pages 1148.
Crossref
Intikhab Alam, Allan A. Kamau, Maxat Kulmanov, Łukasz Jaremko, Stefan T. Arold, Arnab Pain, Takashi Gojobori & Carlos M. Duarte. (2020) Functional Pangenome Analysis Shows Key Features of E Protein Are Preserved in SARS and SARS-CoV-2. Frontiers in Cellular and Infection Microbiology 10.
Crossref
Cristina Adriana Dehelean, Voichita Lazureanu, Dorina Coricovac, Marius Mioc, Roxana Oancea, Iasmina Marcovici, Iulia Pinzaru, Codruta Soica, Aristidis M. Tsatsakis & Octavian Cretu. (2020) SARS-CoV-2: Repurposed Drugs and Novel Therapeutic Approaches—Insights into Chemical Structure—Biological Activity and Toxicological Screening. Journal of Clinical Medicine 9:7, pages 2084.
Crossref
Nilanjan Adhikari, Sk. Abdul Amin & Tarun Jha. 2021. In Silico Modeling of Drugs Against Coronaviruses. In Silico Modeling of Drugs Against Coronaviruses 329 431 .

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