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Bibi Kubra, Syed Lal Badshah, Shah Faisal, Mohamed Sharaf, Abdul-Hamid Emwas, Mariusz Jaremko & Mohnad Abdalla. (2023) Inhibition of the predicted allosteric site of the SARS-CoV-2 main protease through flavonoids. Journal of Biomolecular Structure and Dynamics 41:18, pages 9103-9120.
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Noor Zafirah Ismail, Wan Ahmad Syazani Mohamed, Nurhidayah Ab. Rahim, Nor Munira Hashim, Ismail Abiola Adebayo, Nur Nadhirah Mohamad Zain & Hasni Arsad. (2023) Molecular docking and molecular dynamic simulations of apoptosis proteins with potential anticancer compounds present in Clinacanthus nutans extract using gas chromatography–mass spectrometry. Journal of Biomolecular Structure and Dynamics 41:13, pages 6104-6120.
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Roy Dinata, Nisekhoto Nisa, Chettri Arati, Borgohain Rasmita, Chetia Uditraj, Rajkonwar Siddhartha, Baishya Bhanushree, Laskar Saeed-Ahmed, Bose Manikandan, Rema Momin Bidanchi, Giri Abinash, Buragohain Pori, Maurya Khushboo, Vikas Kumar Roy & Guruswami Gurusubramanian. (2023) Repurposing immune boosting and anti-viral efficacy of Parkia bioactive entities as multi-target directed therapeutic approach for SARS-CoV-2: exploration of lead drugs by drug likeness, molecular docking and molecular dynamics simulation methods. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-39.
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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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Zhipeng Yu, Yingxue Wang, David Shuian, Jingbo Liu & Wenzhu Zhao. (2023) Identification and Molecular Mechanism of Novel Immunomodulatory Peptides from Gelatin Hydrolysates: Molecular Docking, Dynamic Simulation, and Cell Experiments. Journal of Agricultural and Food Chemistry 71:6, pages 2924-2934.
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Beatriz Almeida, Cátia Domingues, Filipa Mascarenhas-Melo, Inês Silva, Ivana Jarak, Francisco Veiga & Ana Figueiras. (2023) The Role of Cyclodextrins in COVID-19 Therapy—A Literature Review. International Journal of Molecular Sciences 24:3, pages 2974.
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Ly Thi Huong Nguyen. (2022) Biological Activities of Paper Mulberry (Broussonetia papyrifera): More than a Skin-Lightening Agent. Cosmetics 9:6, pages 112.
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Selma Houchi & Zakia Messasma. (2022) Exploring the inhibitory potential of Saussurea costus and Saussurea involucrata phytoconstituents against the Spike glycoprotein receptor binding domain of SARS-CoV-2 Delta (B.1.617.2) variant and the main protease (Mpro) as therapeutic candidates, using Molecular docking, DFT, and ADME/Tox studies. Journal of Molecular Structure 1263, pages 133032.
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Yueru Chen, Lu Wang, Xue Liu, Fulin Wang, Ying An, Wei Zhao, Jinli Tian, Degang Kong, Wenru Zhang, Yang Xu, Yahui Ba & Honglei Zhou. (2022) The Genus Broussonetia: An Updated Review of Phytochemistry, Pharmacology and Applications. Molecules 27:16, pages 5344.
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Mabrouk Horchani, Niels V. Heise, René Csuk, Hichem Ben Jannet, Abdel Halim Harrath & Anis Romdhane. (2022) Synthesis and In Silico Docking Study towards M-Pro of Novel Heterocyclic Compounds Derived from Pyrazolopyrimidinone as Putative SARS-CoV-2 Inhibitors. Molecules 27:16, pages 5303.
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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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Wenjun Xue, Xuan Liu, Wenzhu Zhao & Zhipeng Yu. (2022) Identification and molecular mechanism of novel tyrosinase inhibitory peptides from collagen. Journal of Food Science 87:6, pages 2744-2756.
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Peng Jiao, Li Chaoyang, Zhai Wenhan, Dai Jingyi, Zhao Yunlin & Xu Zhenggang. (2022) Integrative Metabolome and Transcriptome Analysis of Flavonoid Biosynthesis Genes in Broussonetia papyrifera Leaves From the Perspective of Sex Differentiation. Frontiers in Plant Science 13.
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Imen Souid, Atef Korchef & Safouan Souid. (2022) In silico evaluation of Vitis amurensis Rupr. Polyphenol compounds for their inhibition potency against COVID-19 main enzymes Mpro and RdRp. Saudi Pharmaceutical Journal 30:5, pages 570-584.
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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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Rajesh Ghosh, Vishnu Nayak Badavath, Snehasis Chowdhuri & Anik Sen. (2022)
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George Vere, Md Rashadul Alam, Sam Farrar, Rachel Kealy, Benedikt M. Kessler, Darragh P. O’Brien & Adán Pinto-Fernández. (2022) Targeting the Ubiquitylation and ISGylation Machinery for the Treatment of COVID-19. Biomolecules 12:2, pages 300.
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Lucy R. Hart, Charlotta G. Lebedenko, Saige M. Mitchell, Rachel E. Daso & Ipsita A. Banerjee. (2022) In Silico Studies of Tumor Targeted Peptide-Conjugated Natural Products for Targeting Over-Expressed Receptors in Breast Cancer Cells Using Molecular Docking, Molecular Dynamics and MMGBSA Calculations. Applied Sciences 12:1, pages 515.
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Io Antonopoulou, Eleftheria Sapountzaki, Ulrika Rova & Paul Christakopoulos. (2022) Inhibition of the main protease of SARS-CoV-2 (Mpro) by repurposing/designing drug-like substances and utilizing nature’s toolbox of bioactive compounds. Computational and Structural Biotechnology Journal 20, pages 1306-1344.
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Amit Lochab, Rakhi Thareja, Sangeeta D. Gadre & Reena Saxena. (2021) Potential Protein and Enzyme Targets for In‐silico Development and Repurposing of Drug Against Coronaviruses. ChemistrySelect 6:46, pages 13363-13381.
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Trina Ekawati Tallei, Fatimawali, Nurdjannah Jane Niode, Rinaldi Idroes, B. M. Redwan Matin Zidan, Saikat Mitra, Ismail Celik, Firzan Nainu, Duygu Ağagündüz, Talha Bin Emran & Raffaele Capasso. (2021) A Comprehensive Review of the Potential Use of Green Tea Polyphenols in the Management of COVID-19. Evidence-Based Complementary and Alternative Medicine 2021, pages 1-13.
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Rajeev K. Singla, Xuefei He, Hitesh Chopra, Christos Tsagkaris, Li Shen, Mohammad Amjad Kamal & Bairong Shen. (2021) Natural Products for the Prevention and Control of the COVID-19 Pandemic: Sustainable Bioresources. Frontiers in Pharmacology 12.
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C. S. Sharanya, A. Sabu & M. Haridas. (2021) Potent phytochemicals against COVID-19 infection from phyto-materials used as antivirals in complementary medicines: a review. Future Journal of Pharmaceutical Sciences 7:1.
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Marzieh Eskandarzadeh, Parastou Kordestani-Moghadam, Saeed Pourmand, Javad Khalili Fard, Bijan Almassian & Sajjad Gharaghani. (2021) Inhibition of GSK_3β by Iridoid Glycosides of Snowberry (Symphoricarpos albus) Effective in the Treatment of Alzheimer’s Disease Using Computational Drug Design Methods. Frontiers in Chemistry 9.
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Kaushik Kumar Bharadwaj, Tanmay Sarkar, Arabinda Ghosh, Debabrat Baishya, Bijuli Rabha, Manasa Kumar Panda, Bryan Raveen Nelson, Akbar B. John, Hassan I. Sheikh, Bisnu Prasad Dash, Hisham Atan Edinur & Siddhartha Pati. (2021) Macrolactin A as a Novel Inhibitory Agent for SARS-CoV-2 Mpro: Bioinformatics Approach. Applied Biochemistry and Biotechnology 193:10, pages 3371-3394.
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Hyo-Seon Lee, Soo-Hyun Kim, Bo-Mi Kim, Stephen Safe & Syng-Ook Lee. (2021) Broussochalcone A Is a Novel Inhibitor of the Orphan Nuclear Receptor NR4A1 and Induces Apoptosis in Pancreatic Cancer Cells. Molecules 26:8, pages 2316.
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Bratin Kumar Das & Debashree Chakraborty. (2020) Epitope-Based Potential Vaccine Candidate for Humoral and Cell-Mediated Immunity to Combat Severe Acute Respiratory Syndrome Coronavirus 2 Pandemic. The Journal of Physical Chemistry Letters 11:22, pages 9920-9930.
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