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Journal of Biomolecular Structure and Dynamics Volume 42, 2024 - Issue 7
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Research Article

Pharmacokinetics and drug-likeness of anti-cancer traditional Chinese medicine: molecular docking and molecular dynamics simulation study

Kanwal Khana Dr. Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Sciences, University of Karachi, Karachi, PakistanView further author information
,
Karma Albalawib Department of Chemistry, Faculty of Science, University of Tabuk, Tabuk, Saudi ArabiaView further author information
,
Muhammad Naseer Abbasc Department of Pharmacy, KUST, Kohat, PakistanView further author information
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Samiullah Burkid Institute of Pharmaceutical Sciences, Jinnah Sindh medical University, Karachi, PakistanView further author information
,
Ebraheem Abdu Musad Salehe Chemistry Department, College of Arts & Science, Prince Sattam Bin Abdulaziz University, Wadi Al-Dawasir, Saudi ArabiaView further author information
,
Abdulaziz Al Mouslemf Department of Pharmaceutical Sciences, College of Clinical Pharmacy, King Faisal University, Saudi ArabiaView further author information
,
Ahad Amer Alsaiarig Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Taif University, Taif, Saudi ArabiaView further author information
,
Magdi E. A. Zakih Department of Chemistry, Faculty of Science, Imam Mohammad Ibn Saud Islamic University, Riyadh, Saudi ArabiaView further author information
,
Afaq Ullah Khani School of Chemistry and Chemical Engineering, Jiangsu University, Zhenjiang, PR ChinaView further author information
,
Ghallab Alotaibij Department of Pharmaceutical Sciences, College of Pharmacy, Shaqra University, Shaqra, KSACorrespondence[email protected]
View further author information
&
Khurshid Jalalk HEJ Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi, PakistanCorrespondence[email protected]
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Pages 3295-3306 | Received 23 Sep 2022, Accepted 03 May 2023, Published online: 06 Jun 2023

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Etibaria Belghalia, Mohamed Ouabane, Salma El Bahi, Hafiz Muzzammel Rehman, Abdelouahid Sbai, Tahar Lakhlifi & Mohammed Bouachrine. (2023) In silico research on new sulfonamide derivatives as BRD4 inhibitors targeting acute myeloid leukemia using various computational techniques including 3D-QSAR, HQSAR, molecular docking, ADME/Tox, and molecular dynamics. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-19.
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Zilin Wu, Chun Zhang, Yuanqin Huang, Na Tao, Tao Wang, Xiaobo Cai, Zhenchao Wang & Xiangyang Li. (2024) Tryptanthrin Derivative B1 Binds Viral Genome-Linked Protein (VPg) of Potato Virus Y. Journal of Agricultural and Food Chemistry 72:11, pages 5699-5709.
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