Ohcanbohtosat - "molecular dynamics"

Qualitative and Quantitative Analysis of Anti-viral Compounds against SARS-CoV-2 Protease Enzyme by Molecular Dynamics Simulation and MM/PBSA Method Dahkki Saghi Sepehri, Niloufar Hashemidanesh, Karim Mahnam, Hila Asham

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Molecular targets and mechanisms of Sijunzi decoction in the treatment of Parkinson's disease: evidence from network pharmacology, molecular docking, molecular dynamics simulation, and experimental validation Dahkki Yang Jiang, Yang Jiang, Wanfeng Wu, Le Xie, Yue Zhou, Kailin Yang, Dahua Wu, Wenfeng Xu, Rui Fang, Rui Fang, Rui Fang, Jinwen Ge, Jinwen Ge, Jinwen Ge

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Novel saccharin analogs as promising antibacterial and anticancer agents: synthesis, DFT, POM analysis, molecular docking, molecular dynamic simulations, and cell-based assay Dahkki Magda H. Abdellattif, Ahmed Elkamhawy, Ahmed Elkamhawy, Mohamed Hagar, Taibi Ben Hadda, Taibi Ben Hadda, Wesam S. Shehab, Wael Mansy, Amany Belal, M. M. H. Arief, Mostafa A. Hussien, Mostafa A. Hussien

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Binding selectivity-dependent molecular mechanism of inhibitors towards CDK2 and CDK6 investigated by multiple short molecular dynamics and free energy landscapes Dahkki Lifei Wang, Dan Lu, Yan Wang, Xiaoyan Xu, Peihua Zhong, Zhiyong Yang

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Structure-based screening of FDA-approved drugs identifies potential histone deacetylase 3 repurposed inhibitor: molecular docking and molecular dynamic simulation approaches Dahkki Anas Shamsi, Mohd Shahnawaz Khan, Dharmendra Kumar Yadav, Moyad Shahwan, Moyad Shahwan

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Discovery of new nicotinamides as apoptotic VEGFR-2 inhibitors: virtual screening, synthesis, anti-proliferative, immunomodulatory, ADMET, toxicity, and molecular dynamic simulation studies Dahkki Reda G. Yousef, Albaraa Ibrahim, Mohamed M. Khalifa, Wagdy M. Eldehna, Ibraheem M. M. Gobaara, Ahmed B. M. Mehany, Eslam B. Elkaeed, Aisha A. Alsfouk, Ahmed M. Metwaly, Ibrahim H. Eissa

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Structure-based virtual screening and molecular dynamics of potential inhibitors targeting sodium-bile acid co-transporter of carcinogenic liver fluke Clonorchis sinensis. Dahkki Won Gi Yoo, Fuhong Dai, Jhang Ho Pak, Sung-Jong Hong, Jin-Ho Song

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Molecular docking study and molecular dynamics simulation of spice metabolites against main protease enzymes and NSP3 macrodomain SARS CoV-2 Dahkki Purwaniati Purwaniati, Asep Roni

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Novel 5-oxo-hexahydroquinoline derivatives: design, synthesis, in vitro P-glycoprotein-mediated multidrug resistance reversal profile and molecular dynamics simulation study Dahkki Shahraki O, Edraki N, Khoshneviszadeh M, Zargari F, Ranjbar S, Saso L, Firuzi O, Miri R

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Structure optimization and molecular dynamics studies of new tumor-selective s-triazines targeting DNA and MMP-10/13 for halting colorectal and secondary liver cancers Dahkki Christine A. Morcos, Nesreen S. Haiba, Rafik W. Bassily, Marwa M. Abu-Serie, Amira F. El-Yazbi, Omar A. Soliman, Sherine N. Khattab, Mohamed Teleb

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Discovery of Novel Allosteric SHP2 Inhibitor Using Pharmacophore-Based Virtual Screening, Molecular Docking, Molecular Dynamics Simulation, and Principal Component Analysis Dahkki Pooja Singh, Vikas Kumar, Keun Woo Lee, Jong Chan Hong

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Elucidating the molecular determinants in the process of gastrin C-terminal pentapeptide amide end activating cholecystokinin 2 receptor by Gaussian accelerated molecular dynamics simulations Dahkki Kecheng Yang, Huiyuan Jin, Xu Gao, Gang-Cheng Wang, Guo-Qiang Zhang

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Exploring <i>Proteus mirabilis</i> Methionine tRNA Synthetase Active Site: Homology Model Construction, Molecular Dynamics, Pharmacophore and Docking Validation Dahkki Samar S. Elbaramawi, Ahmed G. Eissa, Nada A. Noureldin, Claire Simons

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Identification of abemaciclib derivatives targeting cyclin-dependent kinase 4 and 6 using molecular dynamics, binding free energy calculation, synthesis, and pharmacological evaluation Dahkki Yanting Zhou, Xiandeng Li, Peifang Luo, Huiting Chen, Yan Zhou, Xueting Zheng, Yuan Yin, Haoche Wei, Hongji Liu, Wen Xia, Mingsong Shi, Xiaoan Li

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Inhibition of SARS-CoV-2 NSP-15 by Uridine-5'-Monophosphate Analogues Using QSAR Modelling, Molecular Dynamics Simulations, and Free Energy Landscape Dahkki Mohammed Merae Alshahrani

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Development of novel HER2 inhibitors against gastric cancer derived from flavonoid source of Syzygium alternifolium through molecular dynamics and pharmacophore-based screening Dahkki Babu TMC, Rammohan A, Baki VB, Devi S, Gunasekar D, Rajendra W

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Identification of Anti-SARS-CoV-2 Compounds from Food Using QSAR-Based Virtual Screening, Molecular Docking, and Molecular Dynamics Simulation Analysis Dahkki Magdi E. A. Zaki, Sami A. Al-Hussain, Vijay H. Masand, Siddhartha Akasapu, Sumit O. Bajaj, Nahed N. E. El-Sayed, Arabinda Ghosh, Israa Lewaa

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Therapeutic Effect of Shikimic Acid on Heat Stress-Induced Myocardial Damage: Assessment via Network Pharmacology, Molecular Docking, Molecular Dynamics Simulation, and In Vitro Experiments Dahkki Yan Gu, Jingyi Zhang, Haohong Zheng, Yuyang Qin, Min Zheng, Yanchun Hu, Jialiang Xin

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An emerging terpolymeric nanoparticle pore former as an internal recrystallization inhibitor of celecoxib in controlled release amorphous solid dispersion beads: Experimental studies and molecular dynamics analysis Dahkki Jamie Anne Lugtu-Pe, Xuning Zhang, Sako Mirzaie, Hao Han R. Chang, Nour AL-Mousawi, Kuan Chen, Yongqiang Li, Anil Kane, Daniel Bar-Shalom, Xiao Yu Wu

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QSAR, ADMET In Silico Pharmacokinetics, Molecular Docking and Molecular Dynamics Studies of Novel Bicyclo (Aryl Methyl) Benzamides as Potent GlyT1 Inhibitors for the Treatment of Schizophrenia Dahkki Mohamed El fadili, Mohammed Er-Rajy, Mohammed Kara, Amine Assouguem, Assia Belhassan, Amal Alotaibi, Nidal Naceiri Mrabti, Hafize Fidan, Riaz Ullah, Sezai Ercisli, Sara Zarougui, Menana Elhallaoui

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