Designing a broad-spectrum multi-epitope subunit vaccine against leptospirosis using immunoinformatics and structural approaches by Guneswar Sethi, Guneswar Sethi, Young Kyu Kim, Su-Cheol Han, Jeong Ho Hwang, Jeong Ho Hwang

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CADD based designing and biological evaluation of novel triazole based thiazolidinedione coumarin hybrids as antidiabetic agent by Anchal Sharma, Anmol Narang, Nitish Kumar, Rupali Rana, Megha, Pooja, Muskan Dhir, Harmandeep Kaur Gulati, Jyoti, Aanchal Khanna, Jatinder Vir Singh, Sukhraj Kaur, Preet Mohinder Singh Bedi

Subjects: “…Molecular docking…”
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GC–MS analysis and in silico approaches to Stichopus hermanii as anti-inflammatory through PKC-β inhibition by Kurnia Fatwati, Asmawati Amin, Lenni Indriani, Rusdina Bte Ladju, Fuad Husain Akbar, Nurlindah Hamrun

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Scrutinizing the evidence of anthracene toxicity on adrenergic receptor beta-2 and its bioremediation by fungal manganese peroxidase via in silico approaches by Muhammad Naveed, Khadija Khatoon, Tariq Aziz, Rida Naveed, Muhammad Nouman Majeed, Maida Salah Ud Din, Tayyab Javed, Ayaz Ali Khan, Abdullah F. Alasmari

Subjects: “…Molecular docking…”
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A novel approach for target deconvolution from phenotype-based screening using knowledge graph by Xiaohong Wang, Meifang Zhang, Jianliang Xu, Xin Li, Jing Xiong, Haowei Cao, Fangkun Dou, Xue Zhai, Hua Sun

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Identification of Potential Selective PAK4 Inhibitors Through Shape and Protein Conformation Ensemble Screening and Electrostatic-Surface-Matching Optimization by Xiaoxuan Zhang, Meile Zhang, Yihao Li, Ping Deng

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Analysis of the mechanism of Zangjiangzhi capsule in the treatment of hyperlipidemia based on its ingredients identified by UHPLC-Q-Exactive-Orbitrap-MS by Changting He, Yuling Zhao, Yongchun Huang, Yudong Su, Shoude Zhang

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Anti-Neuroinflammatory Effects of Prenylated Indole Alkaloids from the Antarctic Fungus <i>Aspergillus</i> sp. Strain SF-7367 by Zhiming Liu, Chi-Su Yoon, Thao Quyen Cao, Hwan Lee, Il-Chan Kim, Joung Han Yim, Jae Hak Sohn, Dong-Sung Lee, Hyuncheol Oh

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In-silico study of E169G and F242K double mutations in leucine-rich repeats (LRR) polygalacturonase inhibiting protein (PGIP) of Gossypium barbadense and associated defense mechani... by Sneha Murmu, Mayank Rashmi, Dipak T. Nagrale, Tejasman Kour, Mahender Kumar Singh, Anurag Chaurasia, Santosh Kumar Behera, Raja Shankar, Rajiv Ranjan, Girish Kumar Jha, Shailesh P. Gawande, Neelakanth S. Hiremani, Y. G. Prasad, Sunil Kumar

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Comparative Modeling and Molecular Dynamics Simulation of Substrate Binding in Human Fatty Acid Synthase: Enoyl Reductase and β-Ketoacyl Reductase Catalytic Domains by Arun John, Vetrivel Umashankar, Subramanian Krishnakumar, Perinkulam Ravi Deepa

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Preparation and Characterization of Rosa roxburghii Tratt Polyphenol-Sodium Alginate-Soy Protein Isolate Nanocomposites and Their Antioxidant Activity by Han LIU, Xiaoyan LIU, Yinping GUO, Xingyan MU, Zihui SHI

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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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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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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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Antiproliferative and genotoxic potential of xanthen-3-one derivatives by Veljović Elma, Špirtović-Halilović Selma, Muratović Samija, Osmanović Amar, Haverić Sanin, Haverić Anja, Hadžić Maida, Salihović Mirsada, Malenica Maja, Šapčanin Aida, Završnik Davorka

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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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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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