Cutting-edge Bioinformatics strategies for synthesizing Cyclotriazadisulfonamide (CADA) analogs in next-Generation HIV therapies by Jay Gabriel B. Larga, Wrynan T. Munabirul, Abu Tayab Moin, Md Maisum Sarwar Jyoti, Mst Sanjida Nasrin, Minhaz Abdullah Al Mueid, Abdul Ahad, Anwar Parvez, Mst Sabrina Yeasmin, Rupali M. Barhate, Rajesh B. Patil, Margel C. Bonifacio

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Lopinavir and Ritonavir have High Affinity Toward the SARS-CoV-2 S-protein Receptor-binding Domain Sequenced in Brazil by Aline Diogo Marinho, Helyson Lucas Bezerra Braz, João Alison de Moraes Silveira, Danilo Galvão Rocha, Roberta Jeane Bezerra Jorge, Geanne Matos de Andrade

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DockCADD: A streamlined in silico pipeline for the identification of potent ribosomal S6 Kinase 2 (RSK2) inhibitors by El Mehdi Karim, Meriem Khedraoui, Abdelkbir Errougui, Yasir S. Raouf, Abdelouahid Samadi, Samir Chtita

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Synthesis of Some Metal Complexes with New Heterocyclic Ligand (5-(((2-(3-(1<i>H</i>-indol-3-yl)acryloyl)phenyl)amino)methylene)-2-thiooxodihydropyrimidine-4,6(1<i>H</i>,5<i>H</i>)... by Thanaa Abdul Ameer Hilal, Ibtihal Kadhim Kareem

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Identification of promising SARS-CoV-2 main protease inhibitor through molecular docking, dynamics simulation, and ADMET analysis by Ganesh Sharma, Neeraj Kumar, Chandra Shekhar Sharma, Taha Alqahtani, Yewulsew Kebede Tiruneh, Sharifa Sultana, Gabriel Vinícius Rolim Silva, Gabriela de Lima Menezes, Magdi E. A. Zaki, Jonas Ivan Nobre Oliveira

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A comprehensive survey of scoring functions for protein docking models by Azam Shirali, Vitalii Stebliankin, Ukesh Karki, Jimeng Shi, Prem Chapagain, Giri Narasimhan

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Druggability and molecular docking of essential secondary metabolites from Azadirachta indica leaf against angiotensin converting enzyme-2: Covid-19 in focus by Paul Chijioke Ozioko, Ukamaka Owohetete, Daniel Danladi Gaiya

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Bioactivity-guided isolation and molecular modeling of the anti-inflammatory constituents from the leaves of Duranta erecta Linn. by Marina Sobhy, Farid N. Kirollos, Sameh F. AbouZid, Nasser S. M. Ismail, Riham A. El-Shiekh, Essam Abdel-Sattar

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Structural bioinformatics for rational drug design by Soroush Mozaffari, Agnethe Moen, Che Yee Ng, Gerry A.F. Nicolaes, Kanin Wichapong

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A study on blocking store-operated Ca2+ entry in pulmonary arterial smooth muscle cells with xyloketals from marine fungi by Zhou Jie-Bin, Sun Ying-Ying, Zheng Ying-Lin, Yu Chu-Qin, Lin Hua-Qing, Pang Ji-Yan

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Rational design of novel phenol ether derivatives as non-covalent proteasome inhibitors through 3D-QSAR, molecular docking and ADMET prediction by Miao Yuan, Hanwen Ji, Fengxin Sun, Qiang Chen, Ping Cheng

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An in-depth study of indolone derivatives as potential lung cancer treatment by Mohammed Er-rajy, Mohamed El fadili, Radwan Alnajjar, Sara Zarougui, Somdutt Mujwar, Khalil Azzaoui, Hatem A. Abuelizz, Belkheir Hammouti, Menana Elhallaoui

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Compound identification of Shuangxinfang and its potential mechanisms in the treatment of myocardial infarction with depression: insights from LC-MS/MS and bioinformatic prediction by Yize Sun, Yize Sun, Haibin Zhao, Zheyi Wang

Subjects: “…network pharmacology, molecular docking…”
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A novel imatinib analogue inhibitor of chronic myeloid leukaemia: design, synthesis and characterization—explanation of its folded conformation by Rodolfo Moreno-Fuquen, Juan F. Avellaneda-Tamayo, Kevin Arango-Daraviña, Javier Ellena, Alan R. Kennedy

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Exploring Zinc C295 as a Dual HIV-1 Integrase Inhibitor: From Strand Transfer to 3′-Processing Suppression by Sharif Karim Sayyed, Marzuqa Quraishi, D. S. Prabakaran, Balaji Chandrasekaran, Thiyagarajan Ramesh, Satish Kumar Rajasekharan, Chaitany Jayprakash Raorane, Tareeka Sonawane, Vinothkannan Ravichandran

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Pharmacognostic analysis and antimalarial evaluation of quercetin in Ilex umbellulata bark using HPTLC, in vitro screening, molecular docking, and network pharmacology by James H. Zothantluanga, Dipak Chetia, Yasangam Umbon, T. C. Lalhriatpuii, Dhritiman Roy, Nidahun Lamare, Salem Lalvenhimi

Subjects: “…Ilex umbellulata extracts; Antimalarial activity of quercetin; Pharmacognostic screening; HPTLC standardization; Molecular docking and dynamic simulation; Network pharmacology…”
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Multilevel Precision-Based Rational Design of Chemical Inhibitors Targeting the Hydrophobic Cleft of Apical Membrane Antigen 1 (AMA1) by Umashankar Vetrivel, Shalini Muralikumar, B Mahalakshmi, K Lily Therese, HN Madhavan, Mohamed Alameen, Indhuja Thirumudi

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Separation, Purification, and Activity Analysis of Angiotensin Converting Enzyme Inhibitory Peptides in Enzymatically Hydrolyzed Egg Yolk of Chinese Soft-Shelled Turtle by LIU Huayu, LIAO Pengying, ZHANG Tianfeng, ZHANG Xinrui, DENG Yunning, LI Yaohua, WEI Jinrui, CHEN Jun

Subjects: “…chinese soft-shelled turtle egg yolk; angiotensin converting enzyme inhibitory peptide; isolation and purification; bioinformatics; molecular docking…”
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RETRACTED: Mechanism of action of Asparagus officinalis extract against multiple myeloma using bioinformatics tools, in silico and in vitro study by Yanju Li, Xu Yang, Feiqing Wang, Feiqing Wang, Jianing Zhao, Chike Zhang, Dan Wu, Bo Yang, Rui Gao, Peng Zhao, Yun Zan, Min Su, Zhixu He, Yang Liu, Yang Liu, Yang Liu, Jishi Wang, Dongxin Tang

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Novel insights into immunopathogenesis and crucial biomarkers between primary open‐angle glaucoma and systemic lupus erythematosus by Yixian Liu, Mengling You, Zhou Zeng, Jing Wang, Rong Rong, Xiaobo Xia

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