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Afsar N.D. Reuben Jonathan, Sivalingam Ramesh, S. Manivannan & J. Irshad Ahamed. (2023) Synthesis of Biologically Active α-Tetralone Condensate: Growth of Single Crystal, Characterization by Experimental and Simulation Methods. Polycyclic Aromatic Compounds 0:0, pages 1-25.
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Jibin K. Varughese, K. L. Joseph Libin, K. S. Sindhu, A. V. Rosily & T. G. Abi. (2022) Investigation of the inhibitory activity of some dietary bioactive flavonoids against SARS-CoV-2 using molecular dynamics simulations and MM-PBSA calculations. Journal of Biomolecular Structure and Dynamics 40:15, pages 6755-6770.
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Rajarshi Roy, Md Fulbabu Sk, Nisha Amarnath Jonniya, Sayan Poddar & Parimal Kar. (2022) Finding potent inhibitors against SARS-CoV-2 main protease through virtual screening, ADMET, and molecular dynamics simulation studies. Journal of Biomolecular Structure and Dynamics 40:14, pages 6556-6568.
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Pallab Kar, Vijay Kumar, Balachandar Vellingiri, Arnab Sen, Nishika Jaishee, Akash Anandraj, Himani Malhotra, Subires Bhattacharyya, Subhasish Mukhopadhyay, Masako Kinoshita, Vivekanandhan Govindasamy, Ayan Roy, Devashan Naidoo & Mohana Devi Subramaniam. (2022) Anisotine and amarogentin as promising inhibitory candidates against SARS-CoV-2 proteins: a computational investigation. Journal of Biomolecular Structure and Dynamics 40:10, pages 4532-4542.
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Kiran Lokhande, Neelu Nawani, Swamy K. Venkateswara & Sarika Pawar. (2022) Biflavonoids from Rhus succedanea as probable natural inhibitors against SARS-CoV-2: a molecular docking and molecular dynamics approach. Journal of Biomolecular Structure and Dynamics 40:10, pages 4376-4388.
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Rajesh Ghosh, Ayon Chakraborty, Ashis Biswas & Snehasis Chowdhuri. (2022) Depicting the inhibitory potential of polyphenols from Isatis indigotica root against the main protease of SARS CoV-2 using computational approaches. Journal of Biomolecular Structure and Dynamics 40:9, pages 4110-4121.
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Mala Rajendran, Sudeep Roy, Keerthana Ravichandran, Bagdevi Mishra, Deepak K. Gupta, Subash Nagarajan, Ruby Celsia Arul Selvaraj & Ivo Provaznik. (2022) In silico screening and molecular dynamics of phytochemicals from Indian cuisine against SARS-CoV-2 MPro. Journal of Biomolecular Structure and Dynamics 40:7, pages 3155-3169.
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Mohit Motiwale, Neetu Singh Yadav, Sushil Kumar, Tushar Kushwaha, Gourav Choudhir, Supriya Sharma & Pradeep Kumar Singour. (2022) Finding potent inhibitors for COVID-19 main protease (Mpro): an in silico approach using SARS-CoV-3CL protease inhibitors for combating CORONA. Journal of Biomolecular Structure and Dynamics 40:4, pages 1534-1545.
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Debanjan Sen, Pradip Debnath, Bimal Debnath, Samhita Bhaumik & Sudhan Debnath. (2022) Identification of potential inhibitors of SARS-CoV-2 main protease and spike receptor from 10 important spices through structure-based virtual screening and molecular dynamic study. Journal of Biomolecular Structure and Dynamics 40:2, pages 941-962.
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Janmejaya Rout, Bikash Chandra Swain & Umakanta Tripathy. (2022) In silico investigation of spice molecules as potent inhibitor of SARS-CoV-2. Journal of Biomolecular Structure and Dynamics 40:2, pages 860-874.
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Vipul Kumar, Jaspreet Kaur Dhanjal, Priyanshu Bhargava, Ashish Kaul, Jia Wang, Huayue Zhang, Sunil C. Kaul, Renu Wadhwa & Durai Sundar. (2022) Withanone and Withaferin-A are predicted to interact with transmembrane protease serine 2 (TMPRSS2) and block entry of SARS-CoV-2 into cells. Journal of Biomolecular Structure and Dynamics 40:1, pages 1-13.
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Sayali Savant, Shraddha Srinivasan & Anil Kumar Kruthiventi. (2021) Potential Nutraceuticals for COVID-19. Nutrition and Dietary Supplements 13, pages 25-51.
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Soumita Mukherjee, Subrata Dasgupta, Tapasendra Adhikary, Utpal Adhikari & Sujit Sankar Panja. (2021) Structural insight to hydroxychloroquine-3C-like proteinase complexation from SARS-CoV-2: inhibitor modelling study through molecular docking and MD-simulation study. Journal of Biomolecular Structure and Dynamics 39:18, pages 7322-7334.
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Rajesh Ghosh, Ayon Chakraborty, Ashis Biswas & Snehasis Chowdhuri. (2021) Identification of polyphenols from Broussonetia papyrifera as SARS CoV-2 main protease inhibitors using in silico docking and molecular dynamics simulation approaches. Journal of Biomolecular Structure and Dynamics 39:17, pages 6747-6760.
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Nima Razzaghi-Asl, Ahmad Ebadi, Sara Shahabipour & Danial Gholamin. (2021) Identification of a potential SARS-CoV2 inhibitor via molecular dynamics simulations and amino acid decomposition analysis. Journal of Biomolecular Structure and Dynamics 39:17, pages 6633-6648.
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Rohitash Yadav, Mohammed Imran, Puneet Dhamija, Dheeraj Kumar Chaurasia & Shailendra Handu. (2021) Virtual screening, ADMET prediction and dynamics simulation of potential compounds targeting the main protease of SARS-CoV-2. Journal of Biomolecular Structure and Dynamics 39:17, pages 6617-6632.
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Devashan Naidoo, Ayan Roy, Pallab Kar, Taurai Mutanda & Akash Anandraj. (2021) Cyanobacterial metabolites as promising drug leads against the Mpro and PLpro of SARS-CoV-2: an in silico analysis. Journal of Biomolecular Structure and Dynamics 39:16, pages 6218-6230.
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Shruti Koulgi, Vinod Jani, Mallikarjunachari Uppuladinne, Uddhavesh Sonavane, Asheet Kumar Nath, Hemant Darbari & Rajendra Joshi. (2021) Drug repurposing studies targeting SARS-CoV-2: an ensemble docking approach on drug target 3C-like protease (3CLpro). Journal of Biomolecular Structure and Dynamics 39:15, pages 5735-5755.
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Iruthayaraj Ancy, Mugudeeswaran Sivanandam & Poomani Kumaradhas. (2021) Possibility of HIV-1 protease inhibitors-clinical trial drugs as repurposed drugs for SARS-CoV-2 main protease: a molecular docking, molecular dynamics and binding free energy simulation study. Journal of Biomolecular Structure and Dynamics 39:15, pages 5368-5375.
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Shilpa Chatterjee, Arindam Maity, Suchana Chowdhury, Md Ataul Islam, Ravi K. Muttinini & Debanjan Sen. (2021) In silico analysis and identification of promising hits against 2019 novel coronavirus 3C-like main protease enzyme. Journal of Biomolecular Structure and Dynamics 39:14, pages 5290-5303.
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Parth Sarthi Sen Gupta, Satyaranjan Biswal, Dipankar Singha & Malay Kumar Rana. (2021) Binding insight of clinically oriented drug famotidine with the identified potential target of SARS-CoV-2. Journal of Biomolecular Structure and Dynamics 39:14, pages 5327-5333.
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Pallab Kar, Neeta Raj Sharma, Bhupender Singh, Arnab Sen & Ayan Roy. (2021) Natural compounds from Clerodendrum spp. as possible therapeutic candidates against SARS-CoV-2: An in silico investigation. Journal of Biomolecular Structure and Dynamics 39:13, pages 4774-4785.
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K. G. Arun, C. S Sharanya, J. Abhithaj, Dileep Francis & C. Sadasivan. (2021) Drug repurposing against SARS-CoV-2 using E-pharmacophore based virtual screening, molecular docking and molecular dynamics with main protease as the target. Journal of Biomolecular Structure and Dynamics 39:13, pages 4647-4658.
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Selvaraj Alagu Lakshmi, Raja Mohamed Beema Shafreen, Arumugam Priya & Karutha Pandian Shunmugiah. (2021) Ethnomedicines of Indian origin for combating COVID-19 infection by hampering the viral replication: using structure-based drug discovery approach. Journal of Biomolecular Structure and Dynamics 39:13, pages 4594-4609.
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Chandrabose Selvaraj, Dhurvas Chandrasekaran Dinesh, Umesh Panwar, Rajaram Abhirami, Evzen Boura & Sanjeev Kumar Singh. (2021) Structure-based virtual screening and molecular dynamics simulation of SARS-CoV-2 Guanine-N7 methyltransferase (nsp14) for identifying antiviral inhibitors against COVID-19. Journal of Biomolecular Structure and Dynamics 39:13, pages 4582-4593.
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Rajesh Ghosh, Ayon Chakraborty, Ashis Biswas & Snehasis Chowdhuri. (2021) Evaluation of green tea polyphenols as novel corona virus (SARS CoV-2) main protease (Mpro) inhibitors – an in silico docking and molecular dynamics simulation study. Journal of Biomolecular Structure and Dynamics 39:12, pages 4362-4374.
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Mark Tristan J. Quimque, Kin Israel R. Notarte, Rey Arturo T. Fernandez, Mark Andrew O. Mendoza, Rhenz Alfred D. Liman, Justin Allen K. Lim, Luis Agustin E. Pilapil, Jehiel Karsten H. Ong, Adriel M. Pastrana, Abbas Khan, Dong-Qing Wei & Allan Patrick G. Macabeo. (2021) Virtual screening-driven drug discovery of SARS-CoV2 enzyme inhibitors targeting viral attachment, replication, post-translational modification and host immunity evasion infection mechanisms. Journal of Biomolecular Structure and Dynamics 39:12, pages 4316-4333.
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Sanjay Gupta, Atul Kumar Singh, Prem Prakash Kushwaha, Kumari Sunita Prajapati, Mohd Shuaib, Sabyasachi Senapati & Shashank Kumar. (2021) Identification of potential natural inhibitors of SARS-CoV2 main protease by molecular docking and simulation studies. Journal of Biomolecular Structure and Dynamics 39:12, pages 4334-4345.
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Anshuman Chandra, Vaishali Gurjar, Imteyaz Qamar & Nagendra Singh. (2021) Identification of potential inhibitors of SARS-COV-2 endoribonuclease (EndoU) from FDA approved drugs: a drug repurposing approach to find therapeutics for COVID-19. Journal of Biomolecular Structure and Dynamics 39:12, pages 4201-4211.
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Muhammad Hamza, Ashaq Ali, Suliman Khan, Saeed Ahmed, Zarlish Attique, Saad Ur Rehman, Ayesha Khan, Hussain Ali, Muhammad Rizwan, Anum Munir, Arshad Mehmood Khan, Faiza Siddique, Azhar Mehmood, Faisal Nouroz & Sajid Khan. (2021) nCOV-19 peptides mass fingerprinting identification, binding, and blocking of inhibitors flavonoids and anthraquinone of Moringa oleifera and hydroxychloroquine. Journal of Biomolecular Structure and Dynamics 39:11, pages 4089-4099.
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Mohamed A. Hendaus & Fatima A. Jomha. (2021) Covid-19 induced superimposed bacterial infection. Journal of Biomolecular Structure and Dynamics 39:11, pages 4185-4191.
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Vipul Kumar, Jaspreet Kaur Dhanjal, Sunil C. Kaul, Renu Wadhwa & Durai Sundar. (2021) Withanone and caffeic acid phenethyl ester are predicted to interact with main protease (Mpro) of SARS-CoV-2 and inhibit its activity. Journal of Biomolecular Structure and Dynamics 39:11, pages 3842-3854.
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Anuj Kumar, Gourav Choudhir, Sanjeev Kumar Shukla, Mansi Sharma, Pankaj Tyagi, Arvind Bhushan & Madhu Rathore. (2021) Identification of phytochemical inhibitors against main protease of COVID-19 using molecular modeling approaches. Journal of Biomolecular Structure and Dynamics 39:10, pages 3760-3770.
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Satyajit Beura & Prabhakar Chetti. (2021) In-silico strategies for probing chloroquine based inhibitors against SARS-CoV-2. Journal of Biomolecular Structure and Dynamics 39:10, pages 3747-3759.
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Muhammad Tahir Khan, Arif Ali, Qiankun Wang, Muhammad Irfan, Abbas Khan, Muhammad Tariq Zeb, Yu-Juan Zhang, Sathishkumar Chinnasamy & Dong-Qing Wei. (2021) Marine natural compounds as potents inhibitors against the main protease of SARS-CoV-2—a molecular dynamic study. Journal of Biomolecular Structure and Dynamics 39:10, pages 3627-3637.
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Saurov Mahanta, Purvita Chowdhury, Neelutpal Gogoi, Nabajyoti Goswami, Debajit Borah, Rupesh Kumar, Dipak Chetia, Probodh Borah, Alak K. Buragohain & Bhaskarjyoti Gogoi. (2021) Potential anti-viral activity of approved repurposed drug against main protease of SARS-CoV-2: an in silico based approach. Journal of Biomolecular Structure and Dynamics 39:10, pages 3802-3811.
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Md Fulbabu Sk, Rajarshi Roy, Nisha Amarnath Jonniya, Sayan Poddar & Parimal Kar. (2021) Elucidating biophysical basis of binding of inhibitors to SARS-CoV-2 main protease by using molecular dynamics simulations and free energy calculations. Journal of Biomolecular Structure and Dynamics 39:10, pages 3649-3661.
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Mohamed A. Hendaus. (2021) Remdesivir in the treatment of coronavirus disease 2019 (COVID-19): a simplified summary. Journal of Biomolecular Structure and Dynamics 39:10, pages 3787-3792.
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Khalid El Asnaoui & Youness Chawki. (2021) Using X-ray images and deep learning for automated detection of coronavirus disease. Journal of Biomolecular Structure and Dynamics 39:10, pages 3615-3626.
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Abdullahi Temitope Jamiu, Carolina H. Pohl, Sharafa Bello, Toluwase Adedoja & Saheed Sabiu. (2021) A review on molecular docking analysis of phytocompounds against SARS-CoV-2 druggable targets. All Life 14:1, pages 1100-1128.
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