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Molecular docking

Lupenone, a wonder chemical obtained from Euphorbia segetalis to boost affinity for the transcriptional factor escalating drought-tolerance in Solanum Lycopersicum: A cutting-edge computational biology approach

Sandip Debnath, Taha Alqahtani, Ali Alqahtani, Hanan M. Alharbi, Shopnil Akash

published 08 Nov 2023

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Screening fructosamine-3-kinase (FN3K) inhibitors, a deglycating enzyme of oncogenic Nrf2: Human FN3K homology modelling, docking and molecular dynamics simulations

Narasimha M. Beeraka, Jin Zhang, Subhankar Mandal, Hemanth Vikram P. R., Junqi Liu, Namitha B. M., Di Zhao, Prashanth Vishwanath, Gurupadayya B. M., Ruitai Fan

published 01 Nov 2023

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Interaction of amisulpride with GLUT1 at the blood-brain barrier. Relevance to Alzheimer’s disease

Sevda T. Boyanova, Ethlyn Lloyd-Morris, Christopher Corpe, Khondaker Miraz Rahman, Doaa B. Farag, Lee K. Page, Hao Wang, Alice L. Fleckney, Ariana Gatt, Claire Troakes, Gema Vizcay-Barrena, Roland Fleck, Suzanne J. Reeves, Sarah A. Thomas

published 24 Oct 2023

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Study on the mechanism of Shenkang injection in the treatment of chronic renal failure based on the strategy of "Network pharmacology—Molecular docking—Key target validation"

Lin Zhou, Xiaohui Wang, Zhi Sun, Xiaoyue Bao, Lianping Xue, Zhanmei Xu, Pengfei Dong, Jinlan Xia

published 05 Oct 2023

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Suppression of migration and invasion by taraxerol in the triple-negative breast cancer cell line MDA-MB-231 via the ERK/Slug axis

Yu-ting Xia, Yu-qin Zhang, Lu Chen, Liangliang Min, Da Huang, Yulu Zhang, Cong Li, Zhi-hua Li

published 26 Sep 2023

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Targeting Filamenting temperature-sensitive mutant Z (FtsZ) with bioactive phytoconstituents: An emerging strategy for antibacterial therapy

Bader Saud Alotaibi

published 30 Aug 2023

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Discovery of novel RARα agonists using pharmacophore-based virtual screening, molecular docking, and molecular dynamics simulation studies

Atefeh Ghorayshian, Mahshid Danesh, Tahereh Mostashari-Rad, Afshin fassihi

published 24 Aug 2023

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Exploring the potential of approved drugs for triple-negative breast cancer treatment by targeting casein kinase 2: Insights from computational studies

Tagyedeen H. Shoaib, Walaa Ibraheem, Mohammed Abdelrahman, Wadah Osman, Asmaa E. Sherif, Ahmed Ashour, Sabrin R. M. Ibrahim, Kholoud F. Ghazawi, Samar F. Miski, Sara A. Almadani, Duaa Fahad ALsiyud, Gamal A. Mohamed, Abdulrahim A. Alzain

published 14 Aug 2023

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A comprehensive protein interaction map and druggability investigation prioritized dengue virus NS1 protein as promising therapeutic candidate

Qurrat ul Ain Farooq, Sara Aiman, Yasir Ali, Zeeshan Shaukat, Yasir Ali, Asifullah Khan, Abdus Samad, Abdul Wadood, Chunhua Li

published 27 Jul 2023

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Molecular insights into the inhibitory potential of anthocyanidins on glucokinase regulatory protein

Christian Kenneth, Daru Seto Bagus Anugrah, Jeffry Julianus, Sendy Junedi

published 19 Jul 2023

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In-vitro high-throughput library screening—Kinetics and molecular docking studies of potent inhibitors of α-glucosidase

Majid Ali, Khuram Malik, Asma Zaidi, Umar Farooq, Syed Majid Bukhari, Zahid Majeed, Mater H. Mahnashi, Shamyla Nawazish, Alqahtani Abdulwahab, Khaled S. Alshaibari

published 30 Jun 2023

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Computer simulation approach to the identification of visfatin-derived angiogenic peptides

Ji Myung Choi, Srimai Vuppala, Min Jung Park, Jaeyoung Kim, Myeong-Eun Jegal, Yu-Seon Han, Yung-Jin Kim, Joonkyung Jang, Min-Ho Jeong, Bo Sun Joo

published 29 Jun 2023

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M^propred: A machine learning (ML) driven Web-App for bioactivity prediction of SARS-CoV-2 main protease (M^pro) antagonists

Nadim Ferdous, Mahjerin Nasrin Reza, Mohammad Uzzal Hossain, Shahin Mahmud, Suhami Napis, Kamal Chowdhury, A. K. M. Mohiuddin

published 23 Jun 2023

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