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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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Tanumoy Banerjee, Agnivo Gosai, Niloofar Yousefi, Ozlem Ozmen Garibay, Sudipta Seal & Ganesh Balasubramanian. (2023) Examining sialic acid derivatives as potential inhibitors of SARS-CoV-2 spike protein receptor binding domain. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-17.
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Veerabahu Subbukutti, Ethirajulu Sailatha, Sethu Gunasekaran, Subramaniyan Manibalan, Kumba Janarthanan Uma Devi, Koteeswaran Bhuvaneshwari & Rajendran Suvedha. (2023) Evaluation of wound healing active principles in the transdermal patch formulated with crude bio wastes and plant extracts against GSK-3 beta - an in silico study. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-12.
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Sreus A. G. Naidu, Ghulam Mustafa, Roger A. Clemens & A. Satyanarayan Naidu. (2023) Plant-Derived Natural Non-Nucleoside Analog Inhibitors (NNAIs) against RNA-Dependent RNA Polymerase Complex (nsp7/nsp8/nsp12) of SARS-CoV-2. Journal of Dietary Supplements 20:2, pages 254-283.
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Talia Serseg, Khedidja Benarous, Menaouar Serseg, Hafiz Muzzammel Rehman, Youness El Bakri & Souraya Goumri-Said. (2022) Discovery of inhibitors against SARS-CoV-2 associated fungal coinfections via virtual screening, ADMET evaluation, PASS, molecular docking, dynamics and pharmacophore studies. Arab Journal of Basic and Applied Sciences 29:1, pages 337-350.
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A.A. Alzain. (2022) Insights from computational studies on the potential of natural compounds as inhibitors against SARS-CoV-2 spike omicron variant. SAR and QSAR in Environmental Research 33:12, pages 953-968.
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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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Alomgir Hossain, Md Ekhtiar Rahman, Md Siddiqur Rahman, Khondokar Nasirujjaman, Mohammad Nurul Matin, Md Omar Faruqe & Muhammad Fazle Rabbee. (2023) Identification of medicinal plant-based phytochemicals as a potential inhibitor for SARS-CoV-2 main protease (Mpro) using molecular docking and deep learning methods. Computers in Biology and Medicine 157, pages 106785.
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Yi Kuang, Xiaodong Ma, Wenjing Shen, Qingqing Rao & Shengxiang Yang. (2023) Discovery of 3CLpro inhibitor of SARS-CoV-2 main protease. Future Science OA 9:4.
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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
Receptor Binding Domains and Non-structural Proteins - A Review. Combinatorial Chemistry & High Throughput Screening 26:3, pages 459-488.
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Hong Li, Akari Komori, Mingdi Li, Xiaomei Chen, Angela Wei Hong Yang, Xiaomin Sun, Yanyan Liu, Andrew Hung, Xiaoshan Zhao & Lin Zhou. (2023) Multi-ligand molecular docking, simulation, free energy calculations and wavelet analysis of the synergistic effects between natural compounds baicalein and cubebin for the inhibition of the main protease of SARS-CoV-2. Journal of Molecular Liquids 374, pages 121253.
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Lenin González-Paz, Carla Lossada, Maria Laura Hurtado-León, Francelys V. Fernández-Materán, José Luis Paz, Shayan Parvizi, Rafael Eduardo Cardenas Castillo, Freddy Romero & Ysaias J. Alvarado. (2023) Intrinsic Dynamics of the ClpXP Proteolytic Machine Using Elastic Network Models. ACS Omega 8:8, pages 7302-7318.
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Jihao Liang, Yang Zheng, Xin Tong, Naixue Yang & Shaoxing Dai. (2022) In Silico Identification of Anti-SARS-CoV-2 Medicinal Plants Using Cheminformatics and Machine Learning. Molecules 28:1, pages 208.
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Shilpi Pathak, Neetu Agrawal & Ahsas Goyal. (2022) A Comprehensive Review on In Silico-predicted Potential Phytochemicals
against SARS-CoV-2: Food for Thought for Researchers. Letters in Organic Chemistry 19:11, pages 931-957.
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Swati Krishna, T.P. Krishna Murthy, G. Divyashri, Manikanta Murahari, Rohit Shukla, S. Birendra Kumar & Tiratha Raj Singh. (2022) Pharmacoinformatics based screening of combined synthetic and natural compounds to identify novel and in silico potential Bcl-2 inhibitors. Journal of Molecular Liquids 366, pages 120250.
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Paul Andrei Negru, Denisa Claudia Miculas, Tapan Behl, Alexa Florina Bungau, Ruxandra-Cristina Marin & Simona Gabriela Bungau. (2022) Virtual screening of substances used in the treatment of SARS-CoV-2 infection and analysis of compounds with known action on structurally similar proteins from other viruses. Biomedicine & Pharmacotherapy 153, pages 113432.
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Umar Mehraj, Nissar Ahmad Wani, Abid Hamid, Mustfa Alkhanani, Abdullah Almilaibary & Manzoor Ahmad Mir. (2022) Adapalene inhibits the growth of triple-negative breast cancer cells by S-phase arrest and potentiates the antitumor efficacy of GDC-0941. Frontiers in Pharmacology 13.
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Sakshi Piplani, Puneet Singh, David A. Winkler & Nikolai Petrovsky. (2022) Potential COVID-19 Therapies from Computational Repurposing of Drugs and Natural Products against the SARS-CoV-2 Helicase. International Journal of Molecular Sciences 23:14, pages 7704.
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Khojasteh Malekmohammad & Mahmoud Rafieian-Kopaei. (2021) Mechanistic Aspects of Medicinal Plants and Secondary Metabolites against Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2). Current Pharmaceutical Design 27:38, pages 3996-4007.
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Noemí Cárdenas-Rodríguez, Cindy Bandala, América Vanoye-Carlo, Iván Ignacio-Mejía, Saúl Gómez-Manzo, Estefani Yaquelin Hernández-Cruz, José Pedraza-Chaverri, Liliana Carmona-Aparicio & Beatriz Hernández-Ochoa. (2021) Use of Antioxidants for the Neuro-Therapeutic Management of COVID-19. Antioxidants 10:6, pages 971.
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Zahra Molavi, Sara Razi, Seyed Amir Mirmotalebisohi, Amirjafar Adibi, Marzieh Sameni, Farshid Karami, Vahid Niazi, Zahra Niknam, Morteza Aliashrafi, Mohammad Taheri, Soudeh Ghafouri-Fard, Shabnam Jeibouei, Soodeh Mahdian, Hakimeh Zali, Mohammad Mehdi Ranjbar & Mohsen Yazdani. (2021) Identification of FDA approved drugs against SARS-CoV-2 RNA dependent RNA polymerase (RdRp) and 3-chymotrypsin-like protease (3CLpro), drug repurposing approach. Biomedicine & Pharmacotherapy 138, pages 111544.
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