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Molecular docking

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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Design and synthesis of multi-functional small-molecule based inhibitors of amyloid-β aggregation: Molecular modeling and in vitro evaluation

Awwad A. Radwan, Fars K. Alanazi, Mohammad Raish

published 25 May 2023

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Comprehensive in silico analyses of flavonoids elucidating the drug properties against kidney disease by targeting AIM2

Mahmoud Kandeel, Muhammad Nasir Iqbal, Iqra Ali, Saima Malik, Abbeha Malik, Sheikh Arslan Sehgal

published 18 May 2023

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Identification of some bioactive compounds from Trignonella foenumgraecum as possible inhibitors of PPAR_ϒ for diabetes treatment through molecular docking studies, pharmacophore modelling and ADMET profiling: An in-silico study

Olayinka Sunday Okoh, AbdulbasitHaliru Yakubu, Abayomi Emmanuel Adegboyega, Daniel Ejim Uti, Uket Nta Obeten, Samuel Ali Agada, Folusho Oluwaloni, Grace Inioluwa Johnson, Leonard Paul Mela, Rita Onyekachukwu Asomadu, Opeyemi Iwaloye, Titilayo Omolara Johnson, Obasi Uche. Orji

published 18 May 2023

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A predicted structure of NADPH Oxidase 1 identifies key components of ROS generation and strategies for inhibition

Yezhou Liu, Shiyu Liang, Danfeng Shi, Yue Zhang, Chen Bai, Richard D. Ye

published 03 May 2023

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