Based on network pharmacology and molecular docking to study the mechanisms of active ingredients of ginseng in the treatment of atopic dermatitis by BU Jialiang, SHEN Lin, MENG Yuan, PIAO Yingshi

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First report on the synergy of Nepeta menthoides and Nepeta cephalotes essential oils for antimicrobial and preservation applications: A multi-ligand molecular docking simulation by Behrooz Alizadeh Behbahani, Mohammad Noshad, Fereshteh Falah, Farshid Zargari, Zahra Nikfarjam, Alireza Vasiee

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Integrating machine learning and structure-based approaches for repurposing potent tyrosine protein kinase Src inhibitors to treat inflammatory disorders by Muhammad Waleed Iqbal, Muhammad Shahab, Zakir ullah, Guojun Zheng, Irfan Anjum, Gamal A. Shazly, Atrsaw Asrat Mengistie, Xinxiao Sun, Qipeng Yuan

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The mechanisms of melanogenesis inhibition by glabridin: molecular docking, PKA/MITF and MAPK/MITF pathways by Chunxing Pan, Xiaoying Liu, Yating Zheng, Zejun Zhang, Yongliang Li, Biao Che, Guangrong Liu, Lanyue Zhang, Changzhi Dong, Haji Akber Aisa, Zhiyun Du, Zhengqiang Yuan

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Computational analysis of Allium sativum compounds to identify thermolabile hemolysin inhibitors against Vibrio alginolyticus in shrimp by Sayed Mashequl Bari, Nafees Bin Reza, Meamaching Marma, Sk. Foisal Ahmed, Md Arif Hussain, Md Naimuddin Jabed, Md Alomgir Hossain, Maria Manzoor, Md Saiful Alam

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Design, synthesis and molecular docking of novel triazole derivatives as potential CoV helicase inhibitors by Zaher Nashwa Hafez, Mostafa Mohammed Ismail, Altaher Abdullah Yousef

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Using computer modeling to find new LRRK2 inhibitors for parkinson’s disease by María C. García, Sebastián A. Cuesta, José R. Mora, Jose L. Paz, Yovani Marrero-Ponce, Frank Alexis, Edgar A. Márquez

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PhyIndBC: Development of a machine learning tool for screening of potential breast cancer inhibitors from phytochemicalsGitHub by Agneesh Pratim Das, Subhash M. Agarwal

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Identification and validation of CDK1 as a promising therapeutic target for Eriocitrin in colorectal cancer: a combined bioinformatics and experimental approach by Jiemiao Shen, Xing Gong, Haili Ren, Xia Tang, Hairong Yu, Yilu Tang, Shen Chen, Minghui Ji

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Deciphering the role of flutamide, fluorouracil, and furomollugin based ionic liquids in potent anticancer agents: Quantum chemical, medicinal, molecular docking and MD simulation... by Danish Ali, Muhammad Arif Ali, Muhammad Sarfraz, Afifa Yousuf, Rasham Zulfiqar, Abdul Rauf, Hong-Liang Xu, Muhammad Arshad

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CADD-based discovery of novel oligomeric modulators of PKM2 with antitumor activity in aggressive human glioblastoma models by Maia Cabrera, Romina Armando, Ian Czarnowski, Patricio Chinestrad, Ramiro Blanco, Alejandra Zinni, Daniel Gómez, Diego L. Mengual Gómez, Pablo Lorenzano Menna

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Design, Molecular Docking, Synthesis, Characterization and Preliminary Evaluation of Novel 1,3,4-Oxadiazole Derivatives as Cyclin-Dependent Kinase 2 Inhibitors by Yousef Sabah Ali, Monther Faisal Mahdi, Basma Monjid Abd Razik, Talal Aburjai

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Exploring the Interactions Between Caffeic Acid and Human Serum Albumin Using Spectroscopic and Molecular Docking Techniques by Ali Jahanban-Esfahlan, Leila Roufegarinejad, Mahnaz Tabibiazar, José M. Lorenzo, Ryszard Amarowicz

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Targeting aldose reductase using natural African compounds as promising agents for managing diabetic complications by Miriam E. L. Gakpey, Shadrack A. Aidoo, Toheeb A. Jumah, George Hanson, Siyabonga Msipa, Florence N. Mbaoji, Omonijo Bukola, Palesa C. Tjale, Mamadou Sangare, Hedia Tebourbi, Olaitan I. Awe

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Elucidating the Mechanism of Action of Umami-Enhancing Peptides Derived from Chicken Based on Molecular Simulation by ZHANG Jingcheng, HE Wei, LIANG Li, ZHANG Yuyu

Subjects: “…umami-enhancing peptide; molecular docking; molecular dynamics; frontier molecular orbital…”
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Development and Evaluation of selective nitroxanthone Derivatives: A promising compound for Targeting MCF-7 breast cancer cells by Pavithren Devakrishnan, Nadiah Mad Nasir, Johnson Stanslas, Muhammad Alif M. Latif, Ahmad Zaidi Ismail, Fatin Farhana Baharuddin

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Identifying natural inhibitors against FUS protein in dementia through machine learning, molecular docking, and dynamics simulation by Darwin Li

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The potential of Curcuma longa L. bioactive compounds as RSK inhibitors for the treatment of prostate cancer: in silico study by Olusola Olalekan Elekofehinti, Foluso Adeola Taiwo, Moses Orimoloye Akinjiyan, Ifeoluwa Rachael Adetoyi, Folasade Oluwatobiloba Ayodeji, Adedotun Olayemi Oluwatuyi, Oluwapelumi Nifesimi Akintoye, Idayat Oyinkansola Kehinde, Bolanle Esther Adedapo, Opeyemi Iwaloye

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Silymarin as a Therapeutic Agent for Hepatocellular Carcinoma: A Multi-Approach Computational Study by Ouided Benslama, Sabrina Lekmine, Hamza Moussa, Hichem Tahraoui, Mohammad Shamsul Ola, Jie Zhang, Abdeltif Amrane

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Computer-aided approaches reveal trihydroxychroman and pyrazolone derivatives as potential inhibitors of SARS-CoV-2 virus main protease by Atatreh Noor, Hasan Shaima, Ali Bassam R., Ghattas Mohammad A.

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