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Molecular docking

Identification of potential anti-tumor targets and mechanisms of HuaChanSu injection using network pharmacology and cytological experiments in Breast cancer

Zetian Yang, Yifan Wang, Shuicai Huang, Yi Geng, Zejuan Yang, Zhenhuai Yang

published 16 May 2024

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The molecular interaction of six single-stranded DNA aptamers to cardiac troponin I revealed by docking and molecular dynamics simulation

Bejo Ropii, Maulidwina Bethasari, Isa Anshori, Allya Paramita Koesoema, Wervyan Shalannanda, Ardianto Satriawan, Casi Setianingsih, Mohammad Rizki Akbar, Reza Aditama, Fahmi Fahmi, Erwin Sutanto, Muhammad Yazid, Muhammad Aziz

published 15 May 2024

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Investigating the potential of Juglans regia phytoconstituents for the treatment of cervical cancer utilizing network biology and molecular docking approach

Riya Dua, Tulika Bhardwaj, Irshad Ahmad, Pallavi Somvanshi

published 16 Apr 2024

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Exploration of hypoglycemic peptides from porcine collagen based on network pharmacology and molecular docking

Fating Zhou, Di Li, Yakun Hou, Zhihui Cong, Kaifeng Li, Xin Gu, Guosheng Xiao

published 12 Mar 2024

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Assessing the efficacy of cinnamon compounds against H. pylori through molecular docking, MD Simulations and ADMET analyses

Muhammad Farhan Sarwar, Afnan Zahra, Mudassar Fareed Awan, Sajed Ali, Muhammad Shafiq, Khursheed Muzammil

published 11 Mar 2024

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Mitoxantrone and abacavir: An ALK protein-targeted in silico proposal for the treatment of non-small cell lung cancer

Juan Enrique Faya Castillo, Richard Junior Zapata Dongo, Paolo Alberto Wong Chero, Stefany Fiorella Infante Varillas

published 06 Feb 2024

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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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