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Lina Eltaib & Abdulrahim A. Alzain. (2023) Targeting the omicron variant of SARS-CoV-2 with phytochemicals from Saudi medicinal plants: molecular docking combined with molecular dynamics investigations. Journal of Biomolecular Structure and Dynamics 41:19, pages 9732-9744.
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Bhanu Sharma, Dhananjay Bhattacherjee, Grigory V. Zyryanov & Rituraj Purohit. (2023) An insight from computational approach to explore novel, high-affinity phosphodiesterase 10A inhibitors for neurological disorders. Journal of Biomolecular Structure and Dynamics 41:19, pages 9424-9436.
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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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Lotfi Bourougaa, Mebarka Ouassaf & Amneh Shtaiwi. (2023) Discovery of novel potent drugs for influenza by inhibiting the vital function of neuraminidase via fragment-based drug design (FBDD) and molecular dynamics simulation strategies. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-15.
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Dayanand Swami, Priyanka Mudaliar, Yash Shrinivas Bichu, Vishal Kumar Sahu, Shine Devarajan, Soumya Basu & Jyotirmoi Aich. (2023) Synergistic combination of ritonavir and cisplatin as an efficacious therapy in human cervical cancer cells: a computational drug discovery and in vitro insight. Journal of Biomolecular Structure and Dynamics 41:12, pages 5802-5816.
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Shovonlal Bhowmick, Tapan Kumar Mistri, Mohammad Rizwan Khan, Pritee Chunarkar Patil, Rosa Busquets, Abu Md Ashif Ikbal, Ankita Choudhury, Dilip Kumar Roy, Partha Palit & Achintya Saha. (2023) Investigation of bio-active Amaryllidaceae alkaloidal small molecules as putative SARS-CoV-2 main protease and host TMPRSS2 inhibitors: interpretation by in-silico simulation study. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-21.
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Maheswata Moharana, Subrat Kumar Pattanayak & Fahmida Khan. (2023) Identification of novel potential hepatitis E virus inhibitors as seen from molecular docking, free energy landscape and molecular dynamics simulation studies. Molecular Simulation 49:10, pages 967-981.
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Wahyu Eko Prasetyo, Heri Purnomo, Miracle Sadrini, Fajar Rakhman Wibowo, Maulidan Firdaus & Triana Kusumaningsih. (2023) Identification of potential bioactive natural compounds from Indonesian medicinal plants against 3-chymotrypsin-like protease (3CLpro) of SARS-CoV-2: molecular docking, ADME/T, molecular dynamic simulations, and DFT analysis. Journal of Biomolecular Structure and Dynamics 41:10, pages 4467-4484.
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Alexandre de Fátima Cobre, Moisés Maia Neto, Eduardo Borges de Melo, Mariana Millan Fachi, Luana Mota Ferreira, Fernanda Stumpf Tonin & Roberto Pontarolo. (2023) Naringenin-4'-glucuronide as a new drug candidate against the COVID-19 Omicron variant: a study based on molecular docking, molecular dynamics, MM/PBSA and MM/GBSA. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-14.
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Laxman Durgam & Lalitha Guruprasad. (2023) Computational studies on the design of NCI natural products as inhibitors to SARS-CoV-2 main protease. Journal of Biomolecular Structure and Dynamics 41:9, pages 3741-3751.
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Srinivasan Bhargavi, S. R. Madhan Shankar & Christy H. Jemmy. (2023) In silico and in vitro studies on inhibitors for SARS-CoV-2 non-structural proteins with dual herbal combination of Withania somnifera with five rasayana herbs. Journal of Biomolecular Structure and Dynamics 41:8, pages 3265-3280.
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Pritam Kumar Roy, Ranabir Majumder & Mahitosh Mandal. (2023) In-silico identification of novel DDI2 inhibitor in glioblastoma via repurposing FDA approved drugs using molecular docking and MD simulation study. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-12.
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Sreus A. G. Naidu, Yamini B. Tripathi, Priya Shree, Roger A. Clemens & A. Satyanarayan Naidu. (2023) Phytonutrient Inhibitors of SARS-CoV-2/NSP5-Encoded Main Protease (Mpro) Autocleavage Enzyme Critical for COVID-19 Pathogenesis. Journal of Dietary Supplements 20:2, pages 284-311.
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Maheswata Moharana, Subrat Kumar Pattanayak & Fahmida Khan. (2023) Molecular recognition of bio-active triterpenoids from Swertia chirayita towards hepatitis Delta antigen: a mechanism through docking, dynamics simulation, Gibbs free energy landscape. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-14.
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Júlio Cesar Mendes Lobato, Tiago da Silva Arouche, Jordan Del Nero, TarcisoAndrade Filho, Rosivaldo dos Santos Borges & Antonio Maia de Jesus Chaves Neto. (2023) Interactions between carbon nanotubes and external structures of SARS-CoV-2 using molecular docking and molecular dynamics. Journal of Molecular Structure 1286, pages 135604.
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Mailing Zou, Shanzheng Yang, Yongping Wang, Weiran Yang, Changjiangsheng Lai, Luqi Huang & Jinlong Chen. (2023)
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Praveen Kumar, Santhosha Sangapurada Mahantheshappa, Sakthivel Balasubramaniyan, Nayak Devappa Satyanarayan & Rajeshwara Achur. (2023) Quinoline analogue as a potential inhibitor of SARS-CoV-2 main protease: ADMET prediction, molecular docking and dynamics simulation analysis. European Journal of Chemistry 14:1, pages 30-38.
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Mark Tristan Quimque, Kin Israel Notarte, Xela Amor Adviento, Mikhail Harvey Cabunoc, Von Novi de Leon, Felippe Steven Louis delos Reyes, Eiron John Lugtu, Joe Anthony Manzano, Sofia Nicole Monton, John Emmanuel Muñoz, Katherine Denise Ong, Delfin Yñigo Pilapil, Vito Roque, Sophia Morgan Tan, Justin Allen Lim & Allan Patrick Macabeo. (2023) Polyphenolic Natural Products Active In Silico Against SARS-CoV-2 Spike
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Abbas Salimi, Sompriya Chatterjee & Jin Yong Lee. (2023) Exposure to the electric field: A potential way to block the aggregation of histidine tautomeric isomers of β-amyloid. International Journal of Biological Macromolecules 232, pages 123385.
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Urwashi Kumar, Jyotirmoi Aich & Shine Devarajan. (2023) Exploring the repurposing potential of telmisartan drug in breast cancer. Anti-Cancer Drugs Publish Ahead of Print.
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Miah Roney, Gagandeep Singh, A. K. M. Moyeenul Huq, Md Shaekh Forid, Wan Maznah Binti Wan Ishak, Kamal Rullah, Mohd Fadhlizil Fasihi Mohd Aluwi & Saiful Nizam Tajuddin. (2023) Identification of Pyrazole Derivatives of Usnic Acid as Novel Inhibitor of SARS-CoV-2 Main Protease Through Virtual Screening Approaches. Molecular Biotechnology.
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Burak Erkayman, Ferhat Ak & Sadrettin Çodur. (2022) A simulation approach for COVID-19 pandemic assessment based on vaccine logistics, SARS-CoV-2 variants, and spread rate. SIMULATION 99:2, pages 127-135.
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Son Tung Ngo, Trung Hai Nguyen, Nguyen Thanh Tung, Van V. Vu, Minh Quan Pham & Binh Khanh Mai. (2022)
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Jehoshaphat Oppong Mensah, Gilbert Boadu Ampomah, Edward Ntim Gasu, Abigail Kusiwaa Adomako, Elliott Sarpong Menkah & Lawrence Sheringham Borquaye. (2022) Allosteric Modulation of the Main Protease (MPro) of SARS-CoV-2 by Casticin—Insights from Molecular Dynamics Simulations. Chemistry Africa 5:5, pages 1305-1320.
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Abdul-Quddus Kehinde Oyedele, Abdeen Tunde Ogunlana, Ibrahim Damilare Boyenle, Ayodeji Oluwadamilare Adeyemi, Temionu Oluwakemi Rita, Temitope Isaac Adelusi, Misbaudeen Abdul-Hammed, Oluwabamise Emmanuel Elegbeleye & Tope Tunji Odunitan. (2022) Docking covalent targets for drug discovery: stimulating the computer-aided drug design community of possible pitfalls and erroneous practices. Molecular Diversity.
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Renato A. da Costa, João A. P. da Rocha, Alan S. Pinheiro, Andréia do S. S. da Costa, Elaine C. M. da Rocha, Rai. C. Silva, Arlan da S. Gonçalves, Cleydson B. R. Santos & Davi do S. B. Brasil. (2022) A Computational Approach Applied to the Study of Potential Allosteric Inhibitors Protease NS2B/NS3 from Dengue Virus. Molecules 27:13, pages 4118.
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Farak Ali, Shahnaz Alom, Anshul Shakya, Surajit K. Ghosh, Udaya P. Singh & Hans R. Bhat. (2022) Implication of in silico studies in the search for novel inhibitors against SARS‐CoV‐2. Archiv der Pharmazie 355:5.
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Aparna Vasudevan, Dinesh Kumar Kesavan, Liang Wu, Zhaoliang Su, Shengjun Wang, Mohan Kumar Ramasamy, Waheeta Hopper & Huaxi Xu. (2022) In Silico and In Vitro Screening of Natural Compounds as Broad-Spectrum β-Lactamase Inhibitors against Acinetobacter baumannii New Delhi Metallo-β-lactamase-1 (NDM-1). BioMed Research International 2022, pages 1-19.
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Shuwen Zhang, Zheping Yu, Li Sun, Haiying Ren, Xiliang Zheng, Senmiao Liang & Xingjiang Qi. (2022) An overview of the nutritional value, health properties, and future challenges of Chinese bayberry. PeerJ 10, pages e13070.
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Zhuohui Luo, Jiawen Huang, Ennian Li, Xinqian He, Qiqi Meng, Xinan Huang, Xiaoling Shen & Changkai Yan. (2022) An Integrated Pharmacology-Based Strategy to Investigate the Potential Mechanism of Xiebai San in Treating Pediatric Pneumonia. Frontiers in Pharmacology 13.
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Hriday Kumar Basak, Soumen Saha, Joydeep Ghosh, Uttam Paswan, Sujoy Karmakar, Ayon Pal & Abhik Chatterjee. (2022) Sequence Analysis, Structure Prediction of Receptor Proteins and In Silico
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Katarzyna Papaj, Patrycja Spychalska, Katarzyna Hopko, Patryk Kapica, Andre Fisher, Markus A. Lill, Weronika Bagrowska, Jakub Nowak, Katarzyna Szleper, Martin Smieško, Anna Kasprzycka & Artur Góra. (2021) Investigation of Thiocarbamates as Potential Inhibitors of the SARS-CoV-2 Mpro. Pharmaceuticals 14:11, pages 1153.
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Huifang Li, Feng Xu, Chang Liu, Ang Cai, Joel A. Dain, Dongli Li, Navindra P. Seeram, Bongsup P. Cho & Hang Ma. (2021) Inhibitory Effects and Surface Plasmon Resonance-Based Binding Affinities of Dietary Hydrolyzable Tannins and Their Gut Microbial Metabolites on SARS-CoV-2 Main Protease. Journal of Agricultural and Food Chemistry 69:41, pages 12197-12208.
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Shafi Mahmud, Suvro Biswas, Gobindo Kumar Paul, Mohasana Akter Mita, Shamima Afrose, Md. Robiul Hasan, Mst. Sharmin Sultana Shimu, Mohammad Abu Raihan Uddin, Md. Salah Uddin, Shahriar Zaman, K.M. Kaderi Kibria, Md. Arif Khan, Talha Bin Emran & Md. Abu Saleh. (2021) Antiviral peptides against the main protease of SARS-CoV-2: A molecular docking and dynamics study. Arabian Journal of Chemistry 14:9, pages 103315.
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Naiara Naiana Dejani, Hatem A. Elshabrawy, Carlos da Silva Maia Bezerra Filho & Damião Pergentino de Sousa. (2021) Anticoronavirus and Immunomodulatory Phenolic Compounds: Opportunities and Pharmacotherapeutic Perspectives. Biomolecules 11:8, pages 1254.
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Ghazaleh Mosleh, Parmis Badr, Meysam Zaeri & Abdolali Mohagheghzadeh. (2021) Potentials of Antitussive Traditional Persian Functional Foods for COVID-19 Therapy†. Frontiers in Pharmacology 12.
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Aluísio Marques da Fonseca, Francisco Aurecio Morais de Araújo, Rubson Mateus Matos Carvalho, Jorge Fernando Silva de Menezes & Andrei Marcelino Sá Pires Silva. (2021)
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