Computational and experimental exploration of morpholine pendent 2-hydrazineyl thiazole: Insights from DFT, ADME profiling, antifungal efficacy and molecular docking analyses by Vishnu A. Adole, I.Antony Danish, J.Jebasingh Kores, J.Winfred Jebaraj, S. Janani, Suresh K. Ghotekar, Rakesh D. Amrutkar

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Curcumin as a potential inhibitor of TGFβ3 computational insights for breast cancer therapy by Ali G. Alkhathami, Mohammad Y. Alshahrani, Saad Ali Alshehri, Nazim Nasir, Shadma Wahab

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Orientin and vitexin attenuate lipopolysaccharide-induced inflammatory responses in RAW264.7 cells: a molecular docking study, biochemical characterization, and mechanism analysis by Yue Yu, Fusheng Pei, Zhanming Li

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Integrating single-cell RNA-Seq and bulk RNA-Seq data to explore the key role of fatty acid metabolism in hepatocellular carcinoma by Hua Dai, Xin Tao, Yuansen Shu, Fanrong Liu, Xiaoping Cheng, Xiushen Li, Bairui Shu, Hongcheng Luo, XuXiang Chen, Zhaorui Cheng

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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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Molecular docking reveals fibrinogen binding sites on SARS-CoV-2 spike protein: A potential mechanism for COVID-19-related coagulation by Onur Ozturk, Evren Kilinc, Batuhan Gorkem Irez, Emel Timucin

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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

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Natural Product Identification and Molecular Docking Studies of Leishmania Major Pteridine Reductase Inhibitors by Moses N. Arthur, George Hanson, Emmanuel Broni, Patrick O. Sakyi, Henrietta Mensah-Brown, Whelton A. Miller, Samuel K. Kwofie

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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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Triterpenoids from Chios Mastiha Resin Against MASLD—A Molecular Docking Survey by Nataša Milošević, Maja Milanović, Milica Medić Stojanoska, Varomyalin Tipmanee, Ilias Smyrnioudis, George V. Dedoussis, Nataša Milić

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Molecular docking and dynamics studies to identify novel active compounds targeting potential breast cancer receptor proteins from an indigenous herb Euphorbia thymifolia Linn [ver... by ShamaPrasada K, Reshma Kumarchandra, Vasavi Kumblekar, K Sreedhara Ranganath Pai, Suman Manandhar, Sharada Rai, Rajeshwari Shastry

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Exploring the antimicrobial and antioxidative potential of Leucas aspera (Willd.) link: Phytochemical screening, molecular docking, and HR-LC/MS profiling against SARS-CoV-2 protei... by Thavasiaanatham Seenivasan Shalini, Ragothaman Prathiviraj, Poomalai Senthilraja

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Mechanism of salvianolic phenolic acids and hawthorn triterpenic acids combination in intervening atherosclerosis: network pharmacology, molecular docking, and experimental validat... by Qu Zhai, Shixi Shang, Zihan Zhang, Lihua Sun, Ying Huang, Shuyi Feng, Qian Wu, Haifeng Cui, Xiaolu Shi

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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

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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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Antioxidant, Anti-α-Glucosidase, Anti-Tyrosinase, and Anti-Acetylcholinesterase Components from Stem of <i>Rhamnus formosana</i> with Molecular Docking Study by Chia-Hsuan Tsai, Ya-Lun Liou, Sin-Min Li, Hsiang-Ruei Liao, Jih-Jung Chen

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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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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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