Computational antidiabetic assessment of Salvia splendens L. polyphenols: SMOTE, ADME, ProTox, docking, and molecular dynamic studies by Hatun A. Alomar, Wafaa M. El Kady, Asmaa A. Mandour, Amany A. Naim, Neveen I. Ghali, Taghreed A. Ibrahim, Noha Fathallah

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Molecular docking of phytosterols in Stenochlaena palustris as anti-breast cancer by Dona Marisa, Lisda Hayatie, Siti Juliati, Eko Suhartono, Noer Komari

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Study on Pharmacodynamic Material Basis and Molecular Mechanism of Wutou Tang in Pain Relief Based on Computer Simulation by Chunsong ZHENG, Jie LIN, Changlong FU, Jinxia YE, Xiaojie XU, Hongzhi YE

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Discovery of novel PRMT1 inhibitors: a combined approach using AI classification model and traditional virtual screening by Jungan Zhang, Yixin Ren, Yixin Ren, Yun Teng, Han Wu, Jingsu Xue, Lulu Chen, Xiaoyue Song, Yan Li, Ying Zhou, Zongran Pang, Zongran Pang, Hao Wang, Hao Wang, Hao Wang

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Discovery of anti-Ebola virus multi-target inhibitors from traditional Chinese medicine database using molecular screening, biophysical investigation, and binding free energy calcu... by Abbas Khan, Abrar Mohammad Sayaf, Anwar Mohammad, Fahad M. Alshabrmi, Tarek Benameur, Dong-Qing Wei, Kar Kheng Yeoh, Abdelali Agouni

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Evaluation of hesperidin as a potential larvicide against Culex pipiens with computational prediction of its mode of action via molecular docking by Abdullah Haikal, Mahmoud Kamal, Eslam M. Hosni, Yhiya Amen

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Synthesis, <i>In Vitro</i> and <i>In Silico</i> Molecular Docking Studies of Novel Phthalimide–Pyrimidine Hybrid Analogues to Thalidomide as Potent Antitubercular Agents by Wael Shehta, Norah A. Alsaiari, Basant Farag, Marwa M. Abdel-Aziz, Shaker Youssif, Sherin M Elfeky, Samar El-Kalyoubi, Nermine A. Osman

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Structure-activity relationship and in silico docking analysis of dicarboximide fungicides on 17β-hydroxysteroid dehydrogenase 1 of human, rat, and pig by Huiqian Chen, Sailing Chen, Yunbing Tang, Yingfen Ying, Shaowei Wang, Yang Zhu, Yiyan Wang, Ren-shan Ge, Ping Duan

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Computational and in vitro evaluation of sumac-derived ©Rutan compounds towards Sars-CoV-2 Mpro inhibition by Muzaffar Kayumov, Parthiban Marimuthu, Parthiban Marimuthu, Jamoliddin Razzokov, Jamoliddin Razzokov, Jamoliddin Razzokov, Nurkhodja Mukhamedov, Nurkhodja Mukhamedov, Akmal Asrorov, Nodir S. Berdiev, Jamolitdin F. Ziyavitdinov, Ansor Yashinov, Ansor Yashinov, Yuliya Oshchepkova, Shavkat Salikhov, Sharafitdin Mirzaakhmedov

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Mechanisms of breast cancer treatment using Gentiana robusta: evidence from comprehensive bioinformatics investigation by Bo Xiong, Xinxin Zhang, Dongzhi Sangji, Lianghong Ni, Mingjie Fan, Beibei Fan

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Analysing the effect of Quinalphos pesticide on fish health through molecular docking studies and their eradication by photocatalytic degradation using Fe/S/TiO2 nanocomposite by Anisha Russelraj, Sibmah Stalin, Kirupa Jino

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Identification and the molecular mechanism of novel duck liver-derived anti-inflammatory peptides in lipopolysaccharide-induced RAW264.7 cell model by Xiankang Fan, Laidi Zhang, Yangying Sun, Changyu Zhou, Qiang Xia, Lihui Du, Zhen Wu, Daodong Pan

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Ferula communis leaf extract: antioxidant capacity, UHPLC–MS/MS analysis, and in vivo and in silico toxicity investigations by Imad Ed-Dahmani, Mohamed El Fadili, Ghizlane Nouioura, Fahd Kandsi, Yassine El Atki, Hatem A. Abuelizz, Raffaele Conte, Fatima Zahra Lafdil, Abdeslam Taleb, Abdelfattah Abdellaoui, Mustapha Taleb

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Exploring the NANOG-TET2 interaction interface. Effects of a selected mutation and hypothesis on the clinical correlation with anemias by Claudia Testi, Roberta Piacentini, Roberta Piacentini, Alessandro Perrone, Chiara Bartoli, Daniele Leso, Domitilla Pavia, Elisa Pistolesi, Flavio Scipione, Irene Cotronea, Marco Adinolfi Falcone, Marco Ierani, Alberto Boffi, Lorenzo Di Rienzo

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Bidirectional approach of Punica granatum natural compounds: reduction in lung cancer and SARS-CoV-2 propagation by Md. Abul Barkat, Afreen Fatima, Bushra Riaz, Mohd. Zaheen Hassan, Tanveer Ahamad, Abdulkareem A. Alanezi, Harshita Barkat, Afaf F. Almuqati, Yahya I. Asiri, Sahabjada Siddiqui

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In silico study of Sambiloto (Andrographis paniculata) compounds from GC-MS and LC-MS/MS as alpha-glucosidase and DPP-4 enzyme inhibitor by Herni Kusriani, Purwaniati Purwaniati, Muhamad Ilham Bintang

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Design and Mechanism Study of 6c, a Novel Artesunate Derivatives, for Anti-Hepatocellular Carcinoma by Xiong SS

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Comparative study of the effects of different lipid oxidation simulation systems on the physicochemical properties of proteins isolated from four cultivated walnut (Juglans sigilla... by Wenyun Xiong, Lixin Ding, Wendie Cui, Lei Zhao, Shengbao Cai

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Unbiased picture of the ligand docking process for the hevein protein–oligosaccharide complex by Toshifumi Yui, Takuya Uto

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Antibacterial efficacy and antibiotic sensitivity augmentation potential of selected traditional medicinal plant extracts against Vibrio cholerae O1 E1 Tor Ogawa by Pruthviraj Chavan, Kamakshi Naik, Soumika Ghosal, Rajitha Charla, Rajalakshmi Patil, Jyoti N. Guruputranavar, Vishal S. Patil, Darasaguppe R. Harish, Subarna Roy

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