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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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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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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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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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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Network pharmacology and in silico investigation into the therapeutic potential of phytoconstituents of Peucedanum ostruthium as anti-tubercular agents by Neeru Bhanwala, Raunak Katiyar, Sumit Kumar, Ashok K. Datusalia, Gopal L. Khatik

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New derivatives of sulfonylhydrazone as potential antitumor agents: Design, synthesis and cheminformatics evaluation by Sabbah Dima A., Al-Azaideh Bara’a A., Talib Wamidh H., Hajjo Rima, Sweidan Kamal, Al-Zuheiri Aya M., Sheikha Ghassan Abu, Shraim Sawsan

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Investigation of Scutellaria Barbata’s immunological mechanism against thyroid cancer using network pharmacology and experimental validation by Gen Ouyang, Yuangui Zhu, Zhehao Ouyang

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Screening hepatoprotective effective components of Lonicerae japonica Flos based on the spectrum-effect relationship and its mechanism exploring by Song Wang, Lin Yang, Ajiao Hou, Songtao Liu, Liu Yang, Haixue Kuang, Hai Jiang

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Exploration of alcohol dehydrogenase EutG from Bacillus tropicus as an eco-friendly approach for the degradation of polycyclic aromatic compounds by Muhammad Naveed, Fatima Iqbal, Tariq Aziz, Ayesha Saleem, Tayyab Javed, Mahrukh Afzal, Muhammad Waseem, Metab Alharbi, Thamer H. Albekairi

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Unveiling the toxicity of JWH-018 and JWH-019: Insights from behavioral and molecular studies in vivo and vitro by Fenghua Zhou, Yan Shi, Sujun Tan, Xiaoli Wang, Weicheng Yuan, Shuqi Tao, Ping Xiang, Bin Cong, Chunling Ma, Di Wen

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Structural and in silico studies of 2-pyridyl-decorated 2-amino-1,3,5-triazine with a potency against SARS-CoV-2 proteins by Safin, Damir A.

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Essential oils from Amorpha fruticosa against hepatocellular carcinoma based on network pharmacology by Yixian Liu, Xiaojun Zhang, Jiacong Hao, Ying Zhao, Min Zou, Huiping Chen, Jintao Zhang

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Biological evaluation and interaction mechanism of beta-site APP cleaving enzyme 1 inhibitory pentapeptide from egg albumin by Zhipeng Yu, Sijia Wu, Wenzhu Zhao, Long Ding, David Shiuan, Fuping Zheng, Jianrong Li, Jingbo Liu

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Structural requirements and interaction mechanisms of ACE inhibitory peptides: molecular simulation and thermodynamics studies on LAPYK and its modified peptides by Biying Zhang, Jingbo Liu, Hedi Wen, Feng Jiang, Erlei Wang, Ting Zhang

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Ellagic acid: A potent glyoxalase-I inhibitor with a unique scaffold by Al-Shar’i Nizar A., Al-Balas Qosay A., Hassan Mohammad A., El-Elimat Tamam M., Aljabal Ghazi A., Almaaytah Ammar M.

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Heterogeneous graph convolutional neural network for protein-ligand scoring by Kevin Crampon, Alexis Giorkallos, Xavier Vigouroux, Stephanie Baud, Luiz Angelo Steffenel

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Chemical, Spectral, Biological, and Toxicological Studies of Some Benzene Derivatives Used in Pharmaceuticals: In Silico Approach by Emranul Kabir, M R O Khan Noyon, Md Rabiul Alam, Mr. Nasiruddin, Sajia Islam, Mahima Akter, Monir Uzzaman

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