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Molecular docking

Cytotoxic metabolites from Sinularia levi supported by network pharmacology

Mingna Sun, Miada F. Abdelwahab, Jianye Zhang, Mamdouh Nabil Samy, Nada M. Mohamed, Islam M. Abdel-Rahman, Faisal Alsenani, Usama Ramadan Abdelmohsen, Basma Khalaf Mahmoud

published 06 Feb 2024

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Secondary metabolites of Trichoderma spp. as EGFR tyrosine kinase inhibitors: Evaluation of anticancer efficacy through computational approach

H.G. Gowtham, Prasanna D. Revanasiddappa, Mahadevamurthy Murali, Sudarshana Brijesh Singh, M.R. Abhilash, Sushma Pradeep, Chandan Shivamallu, Raghu Ram Achar, Ekaterina Silina, Victor Stupin, Natalia Manturova, Ali A. Shati, Mohammad Y. Alfaifi, Serag Eldin I. Elbehairi, Shiva Prasad Kollur

published 24 Jan 2024

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Evaluation of anticancer potential of tetracene-5,12-dione (A01) and pyrimidine-2,4-dione (A02) via caspase 3 and lactate dehydrogenase cytotoxicity investigations

Mubashir Aziz, Muhammad Sarfraz, Muhammad Khurrum Ibrahim, Syeda Abida Ejaz, Tasneem Zehra, Hanan A. Ogaly, Mosab Arafat, Fatimah A. M. Al-Zahrani, Chen Li

published 21 Dec 2023

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Targeting Sirtuin 1 for therapeutic potential: Drug repurposing approach integrating docking and molecular dynamics simulations

Mohammed Alrouji, Fahad A. Alhumaydhi, Abdulrhman Alsayari, Sharaf E. Sharaf, Sheeba Shafi, Saleha Anwar, Moyad Shahwan, Akhtar Atiya, Anas Shamsi

published 20 Dec 2023

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In-silico selection of peptides for the recognition of imidacloprid

Sarah Aldulaijan

published 12 Dec 2023

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In silico studies of anti-oxidative and hot temperament-based phytochemicals as natural inhibitors of SARS-CoV-2 M^pro

Ramin Naderi Beni, Parisa Elyasi-Ebli, Sajjad Gharaghani, Arefeh Seyedarabi

published 30 Nov 2023

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Identification of natural antiviral drug candidates against Tilapia Lake Virus: Computational drug design approaches

Md Afsar Ahmed Sumon, Amer H. Asseri, Mohammad Habibur Rahman Molla, Mohammed Othman Aljahdali, Md. Rifat Hasan, M. Aminur Rahman, Md. Tawheed Hasan, Tofael Ahmed Sumon, Mohamed Hosny Gabr, Md. Shafiqul Islam, Burhan Fakhurji, Mohammed Moulay, Earl Larson, Christopher L. Brown

published 08 Nov 2023

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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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