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Kailasam Saravana Mani, Sundarraj Rajamanikandan & Balakrishnan Prabha. (2023) Discovery, synthesis and in silico approach of pyrrolo [3,4-c]pyrroles as SARS-CoV-2 mpro inhibitors. Journal of Biomolecular Structure and Dynamics 41:22, pages 13454-13465.
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Sanadelaslam El-Hddad, Mohamed Sobhy, Ahmed Ayoub & Khaled El-Adl. (2023) In silico molecular docking, dynamics simulation and repurposing of some VEGFR-2 inhibitors based on the SARS-CoV-2-main-protease inhibitor N3. Journal of Biomolecular Structure and Dynamics 41:19, pages 9267-9281.
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Devang Haresh Liya, Nithishwer Mouroug Anand, Ashwin Kumar Jainarayanan, Mirudula Elanchezhian, Madhumati Seetharaman, Dhanuush Balakannan & Arpit Kumar Pradhan. (2023) Drug repurposing and sequence analysis in S-glycoprotein variants reveals critical signature patterns and destabilization of receptor-binding domain in omicron variant. Journal of Biomolecular Structure and Dynamics 41:16, pages 7931-7948.
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Miah Roney, Amit Dubey, Muhammad Hassan Nasir, Aisha Tufail, Saiful Nizam Tajuddin, Mohd Fadhlizil Fasihi Mohd Aluwi & AKM Moyeenul Huq. (2023) Computer-aided anti-cancer drug discovery of EGFR protein based on virtual screening of drug bank, ADMET, docking, DFT and molecular dynamic simulation studies. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-16.
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Hanine Hadni, Asmae Fitri, Adil Touimi Benjelloun, Mohammed Benzakour, Mohammed Mcharfi & Mohammed Benbrahim. (2023) Identification of terpenoids as potential inhibitors of SARS-CoV-2 (main protease) and spike (RBD) via computer-aided drug design. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-14.
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Felix Potlitz, Andreas Link & Lukas Schulig. (2023) Advances in the discovery of new chemotypes through ultra-large library docking. Expert Opinion on Drug Discovery 18:3, pages 303-313.
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A.K.M. Moyeenul Huq, Miah Roney, Syahrul Imran, Shafi Ullah Khan, Md. Nazim Uddin, Thet Thet Htar, Atif Amin Baig, Mohiuddin Ahmed Bhuiyan, Zainul Amiruddin Zakaria, Mohd Fadhlizil Fasihi Mohd Aluwi & Saiful Nizam Tajuddin. (2023) Virtual screening of bioactive anti-SARS-CoV natural products and identification of 3β,12-diacetoxyabieta-6,8,11,13-tetraene as a potential inhibitor of SARS-CoV-2 virus and its infection related pathways by MD simulation and network pharmacology. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-14.
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Habeebat Adekilekun Oyewusi, Kolajo Adedamola Akinyede, Roswanira Abdul Wahab & Fahrul Huyop. (2023) In silico analysis of a putative dehalogenase from the genome of halophilic bacterium Halomonas smyrnensis AAD6T. Journal of Biomolecular Structure and Dynamics 41:1, pages 319-335.
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Addisu Tadesse Sahile, Betesida Mulugeta, Semhal Hadush & Endashew Mulate Fikre. (2022) COVID-19 Vaccine Acceptance and its Predictors among College Students in Addis Ababa, Ethiopia, 2021: A Cross-Sectional Survey. Patient Preference and Adherence 16, pages 255-263.
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Ashish M. Dhote, Vikas R. Patil, Deepak K. Lokwani, Nikhil D. Amnerkar, Vinod G. Ugale, Nitin B. Charbe, Bhoomendra A. Bhongade & Saurabh C. Khadse. (2022) Strategic analyses to identify key structural features of antiviral/antimalarial compounds for their binding interactions with 3CLpro, PLpro and RdRp of SARS-CoV-2: in silico molecular docking and dynamic simulation studies. Journal of Biomolecular Structure and Dynamics 40:22, pages 11914-11931.
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Ramanathan Nivetha, Sreeramulu Bhuvaragavan, Thirunavukkarasu Muthu Kumar, Karuppasamy Ramanathan & Sundaram Janarthanan. (2022) Inhibition of multiple SARS-CoV-2 proteins by an antiviral biomolecule, seselin from Aegle marmelos deciphered using molecular docking analysis. Journal of Biomolecular Structure and Dynamics 40:21, pages 11070-11081.
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Dharmendra Kashyap, Shweta Jakhmola, Deeksha Tiwari, Rajesh Kumar, N. S. Hari Narayana Moorthy, Manivannan Elangovan, Natércia F. Brás & Hem Chandra Jha. (2022) Plant derived active compounds as potential anti SARS-CoV-2 agents: an in-silico study. Journal of Biomolecular Structure and Dynamics 40:21, pages 10629-10650.
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Mejdi Snoussi, Alaeddine Redissi, Amor Mosbah, Vincenzo De Feo, Mohd Adnan, Kaïss Aouadi, Mousa Alreshidi, Mitesh Patel, Adel Kadri & Emira Noumi. (2022) Emetine, a potent alkaloid for the treatment of SARS-CoV-2 targeting papain-like protease and non-structural proteins: pharmacokinetics, molecular docking and dynamic studies. Journal of Biomolecular Structure and Dynamics 40:20, pages 10122-10135.
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Mithun Rudrapal, Abdul Rashid Issahaku, Clement Agoni, Atul R. Bendale, Akhil Nagar, Mahmoud E. S. Soliman & Deepak Lokwani. (2022) In silico screening of phytopolyphenolics for the identification of bioactive compounds as novel protease inhibitors effective against SARS-CoV-2. Journal of Biomolecular Structure and Dynamics 40:20, pages 10437-10453.
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Jurica Novak, Hrvoje Rimac, Shivananda Kandagalla, Prateek Pathak, Vladislav Naumovich, Maria Grishina & Vladimir Potemkin. (2022) Proposition of a new allosteric binding site for potential SARS-CoV-2 3CL protease inhibitors by utilizing molecular dynamics simulations and ensemble docking. Journal of Biomolecular Structure and Dynamics 40:19, pages 9347-9360.
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Satya Narayan Sahu, Sneha Shriparna Satpathy, Chandana Mohanty & Subrat Kumar Pattanayak. (2022) Computational study to evaluate the potency of phytochemicals in Boerhavia diffusa and the impact of point mutation on cyclin-dependent kinase 2-associated protein 1. Journal of Biomolecular Structure and Dynamics 40:18, pages 8587-8601.
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Birendra Kumar, P. Parasuraman, Thirupathihalli Pandurangappa Krishna Murthy, Manikanta Murahari & Vivek Chandramohan. (2022) In silico screening of therapeutic potentials from Strychnos nux-vomica against the dimeric main protease (Mpro) structure of SARS-CoV-2. Journal of Biomolecular Structure and Dynamics 40:17, pages 7796-7814.
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Shabbir Muhammad, Afsheen Saba, Rasheed Ahmad Khera, Abdullah. G. Al-Sehemi, H. Algarni, Javed Iqbal, Mohammad Y. Alshahrani & Aijaz Rasool Chaudhry. (2022) Virtual screening of potential inhibitor against breast cancer-causing estrogen receptor alpha (ERα): molecular docking and dynamic simulations. Molecular Simulation 48:13, pages 1163-1174.
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Anshuman Chandra, Vaishali Gurjar, Mohammad Z. Ahmed, Ali S. Alqahtani, Imteyaz Qamar & Nagendra Singh. (2022) Exploring potential inhibitor of SARS-CoV2 replicase from FDA approved drugs using insilico drug discovery methods. Journal of Biomolecular Structure and Dynamics 40:12, pages 5507-5514.
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Anchala Kumari, Vikrant Singh Rajput, Priya Nagpal, Himanshi Kukrety, Sonam Grover & Abhinav Grover. (2022) Dual inhibition of SARS-CoV-2 spike and main protease through a repurposed drug, rutin. Journal of Biomolecular Structure and Dynamics 40:11, pages 4987-4999.
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Sagar Barage, A. Karthic, Rohit Bavi, Neetin Desai, Raj Kumar, Vikas Kumar & Keun Woo Lee. (2022) Identification and characterization of novel RdRp and Nsp15 inhibitors for SARS-COV2 using computational approach. Journal of Biomolecular Structure and Dynamics 40:6, pages 2557-2574.
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Christiana Mantzourani, Sofia Vasilakaki, Velisaria-Eleni Gerogianni & George Kokotos. (2022) The discovery and development of transmembrane serine protease 2 (TMPRSS2) inhibitors as candidate drugs for the treatment of COVID-19. Expert Opinion on Drug Discovery 17:3, pages 231-246.
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Shatabdi Das, Kumari Vishakha, Satarupa Banerjee, Debasish Nag & Arnab Ganguli. (2022) Exploring the antibacterial, antibiofilm, and antivirulence activities of tea tree oil-containing nanoemulsion against carbapenem-resistant Serratia marcescens associated infections. Biofouling 38:1, pages 100-117.
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Pradeep Sharma, Viswanathan Vijayan, Pradeep Pant, Mohita Sharma, Naval Vikram, Punit Kaur, T. P. Singh & Sujata Sharma. (2021) Identification of potential drug candidates to combat COVID-19: a structural study using the main protease (mpro) of SARS-CoV-2. Journal of Biomolecular Structure and Dynamics 39:17, pages 6649-6659.
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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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Preeti Pandey, Jitendra Subhash Rane, Aroni Chatterjee, Abhijeet Kumar, Rajni Khan, Amresh Prakash & Shashikant Ray. (2021) Targeting SARS-CoV-2 spike protein of COVID-19 with naturally occurring phytochemicals: an in silico study for drug development. Journal of Biomolecular Structure and Dynamics 39:16, pages 6306-6316.
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Satyam Singh, Md Fulbabu Sk, Avinash Sonawane, Parimal Kar & Sushabhan Sadhukhan. (2021) Plant-derived natural polyphenols as potential antiviral drugs against SARS-CoV-2 via RNA‐dependent RNA polymerase (RdRp) inhibition: an in-silico analysis. Journal of Biomolecular Structure and Dynamics 39:16, pages 6249-6264.
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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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Sk. Abdul Amin, Kalyan Ghosh, Shovanlal Gayen & Tarun Jha. (2021) Chemical-informatics approach to COVID-19 drug discovery: Monte Carlo based QSAR, virtual screening and molecular docking study of some in-house molecules as papain-like protease (PLpro) inhibitors. Journal of Biomolecular Structure and Dynamics 39:13, pages 4764-4773.
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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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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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Rohitash Yadav, Mohammed Imran, Puneet Dhamija, Kapil Suchal & Shailendra Handu. (2021) Virtual screening and dynamics of potential inhibitors targeting RNA binding domain of nucleocapsid phosphoprotein from SARS-CoV-2. Journal of Biomolecular Structure and Dynamics 39:12, pages 4433-4448.
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Ashimiyu B. Durojaiye, John-Ross D. Clarke, George A. Stamatiades & Can Wang. (2021) Repurposing cefuroxime for treatment of COVID-19: a scoping review of in silico studies. Journal of Biomolecular Structure and Dynamics 39:12, pages 4547-4554.
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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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Muhammad Amin & Ghazanfar Abbas. (2021) Docking study of chloroquine and hydroxychloroquine interaction with RNA binding domain of nucleocapsid phospho-protein – an in silico insight into the comparative efficacy of repurposing antiviral drugs. Journal of Biomolecular Structure and Dynamics 39:12, pages 4243-4255.
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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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Firoz Anwar, Hisham N. Altayb, Fahad A. Al-Abbasi, Abdulrahman L. Al-Malki, Mohammad Amjad Kamal & Vikas Kumar. (2021) Antiviral effects of probiotic metabolites on COVID-19. Journal of Biomolecular Structure and Dynamics 39:11, pages 4175-4184.
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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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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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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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Akinwunmi O. Adeoye, Babatunde Joseph Oso, Ige Francis Olaoye, Habibu Tijjani & Ahmed I. Adebayo. (2021) Repurposing of chloroquine and some clinically approved antiviral drugs as effective therapeutics to prevent cellular entry and replication of coronavirus. Journal of Biomolecular Structure and Dynamics 39:10, pages 3469-3479.
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Gideon A. Gyebi, Olalekan B. Ogunro, Adegbenro P. Adegunloye, Oludare M. Ogunyemi & Saheed O. Afolabi. (2021) Potential inhibitors of coronavirus 3-chymotrypsin-like protease (3CLpro): an in silico screening of alkaloids and terpenoids from African medicinal plants. Journal of Biomolecular Structure and Dynamics 39:9, pages 3396-3408.
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Naún Lobo-Galo, Manuel Terrazas-López, Alejandro Martínez-Martínez & Ángel Gabriel Díaz-Sánchez. (2021) FDA-approved thiol-reacting drugs that potentially bind into the SARS-CoV-2 main protease, essential for viral replication. Journal of Biomolecular Structure and Dynamics 39:9, pages 3419-3427.
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Khattab Al-Khafaji, Dunya AL-Duhaidahawi & Tugba Taskin Tok. (2021) Using integrated computational approaches to identify safe and rapid treatment for SARS-CoV-2. Journal of Biomolecular Structure and Dynamics 39:9, pages 3387-3395.
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Sourav Das, Sharat Sarmah, Sona Lyndem & Atanu Singha Roy. (2021) An investigation into the identification of potential inhibitors of SARS-CoV-2 main protease using molecular docking study. Journal of Biomolecular Structure and Dynamics 39:9, pages 3347-3357.
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Imane Abdelli, Faiçal Hassani, Sohayb Bekkel Brikci & Said Ghalem. (2021) In silico study the inhibition of angiotensin converting enzyme 2 receptor of COVID-19 by Ammoides verticillata components harvested from Western Algeria. Journal of Biomolecular Structure and Dynamics 39:9, pages 3263-3276.
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Hussain Mustatab Wahedi, Sajjad Ahmad & Sumra Wajid Abbasi. (2021) Stilbene-based natural compounds as promising drug candidates against COVID-19. Journal of Biomolecular Structure and Dynamics 39:9, pages 3225-3234.
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Saurabh K. Sinha, Anshul Shakya, Satyendra K. Prasad, Shashikant Singh, Nilambari S. Gurav, Rupali S. Prasad & Shailendra S. Gurav. (2021) An in-silico evaluation of different Saikosaponins for their potency against SARS-CoV-2 using NSP15 and fusion spike glycoprotein as targets. Journal of Biomolecular Structure and Dynamics 39:9, pages 3244-3255.
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Rajib Islam, Md. Rimon Parves, Archi Sundar Paul, Nizam Uddin, Md. Sajjadur Rahman, Abdulla Al Mamun, Md. Nayeem Hossain, Md. Ackas Ali & Mohammad A. Halim. (2021) A molecular modeling approach to identify effective antiviral phytochemicals against the main protease of SARS-CoV-2. Journal of Biomolecular Structure and Dynamics 39:9, pages 3213-3224.
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Abdo A. Elfiky. (2021) SARS-CoV-2 RNA dependent RNA polymerase (RdRp) targeting: an in silico perspective. Journal of Biomolecular Structure and Dynamics 39:9, pages 3204-3212.
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Muhammad Usama Ashraf, Sundas Sharif, Muhammad Usman Ahmad, Muhammad Nauman Zahid & Hamid Mukhtar. (2021) A review on clinical, pathological characteristics and drug designing for COVID-19. Arab Journal of Basic and Applied Sciences 28:1, pages 172-186.
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