Exploration of Potent Human α-Glucosidase Inhibitors Using In Silico Approaches: Molecular Docking, DFT, Molecular Dynamics Simulations, and MMPBSA by Jyoti Bashyal, Bimal Kumar Raut, Siddha Raj Upadhyaya, Kabita Sharma, Niranjan Parajuli

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Machine learning based QSAR and Molecular Dynamics simulations in the structural design and mechanism of action of imidazole derivatives with anti-melanoma activity by Rosalvo Ferreira de Oliveira Neto, Sérgio Ruschi Bergamachi Silva, Cintia Emi Yanaguibashi Leal, Edilson Beserra de Alencar Filho

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Screening of SIRT2 inhibitors from natural product databases using computer-aided drug design and molecular dynamics simulation by Tianyi Liu, Hongli Yin, Xue Dong, Qingyang Hu, Xuejiao Hu, Wenxin Yan, Huanhuan Wang, Zhong Li

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Thermal behavior of silica aerogel-paraffin nanocomposites in a nanochannel under varying magnetic fields: A molecular dynamics study by Yi Ru, Ali B.M. Ali, Shahram Babadoust, Rasha Abed Hussein, Mohammed Al-Bahrani, Barno Abdullaeva, Soheil Salahshour, S. Mohammad Sajadi, Sh Esmaeili

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To Probe Full and Partial Activation of Human Peroxisome Proliferator-Activated Receptors by Pan-Agonist Chiglitazar Using Molecular Dynamics Simulations by Holli-Joi Sullivan, Xiaoyan Wang, Shaina Nogle, Siyan Liao, Chun Wu

“…In this study, we docked chiglitazar into three experimentally resolved crystal structures of hPPAR subtypes, PPARα, PPARβ/δ, and PPARγ, followed by 3 μs molecular dynamics simulations for each system. Our MM-GBSA binding energy calculation revealed that chiglitazar most favorably bound to hPPARγ (-144.6 kcal/mol), followed by hPPARα (-138.0 kcal/mol) and hPPARβ (-135.9 kcal/mol), and the order is consistent with the experimental data. …”
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Molecular dynamics-guided reaction discovery reveals endoperoxide-to-alkoxy radical isomerization as key branching point in α-pinene ozonolysis by Huan Yang, Umberto Raucci, Siddharth Iyer, Galib Hasan, Thomas Golin Almeida, Shawon Barua, Anni Savolainen, Juha Kangasluoma, Matti Rissanen, Hanna Vehkamäki, Theo Kurtén

“…Here, we explore the oxidation of α-pinene, a critical atmospheric biogenic VOC, using a novel reaction discovery approach based on molecular dynamics and state-of-the-art enhanced sampling techniques. …”
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Binding Mode Investigation of Polyphenols from Scrophularia Targeting Human Aldose Reductase Using Molecular Docking and Molecular Dynamics Simulations by Abinaya Manivannan, Prabhakaran Soundararajan, Yoo Gyeong Park, Sugunadevi Sakkiah, Byoung Ryong Jeong

“…Interestingly, the biological activity predictions also ranked acacetin with higher probability score for aldose reductase inhibition activity. Moreover, the molecular dynamics simulation of ALR2-acacetin complex was validated for the stability of ligand binding and the refined complex was used for generation of receptor-ligand pharmacophore model. …”
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Structural tailoring of etoricoxib: A spectrochemical, medicinal and pharmacological study by Bakul Akter, Silvia Aishee, Abdullah Hridoy, Md. Mehedi Hasan Pulok, Mohammad Ariful Islam, Antu Biswas, Aurna Patwary, Majedul Hoque, MD. Sazidul Islam, Md. Nipatul Hasan Nirob, Faisal Islam Chowdhury, Monir Uzzaman

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Identification of Two Flavonoids as New and Safe Inhibitors of Kynurenine Aminotransferase II via Computational and In Vitro Study by Redouane Rebai, Luc Jasmin, Abdennacer Boudah

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Identification of natural phytochemicals as AKT2 inhibitors using molecular docking and dynamics simulations as potential cancer therapeutics by Jibon Kumar Paul, Mahir Azmal, Md Naimul Haque Shohan, Mohua Mrinmoy, ANM Shah Newaz Been Haque, Omar Faruk Talukder, Ajit Ghosh

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Combining machine-learned and empirical force fields with the parareal algorithm: application to the diffusion of atomistic defects by Gorynina, Olga, Legoll, Frédéric, Lelièvre, Tony, Perez, Danny

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In silico evaluation of missense SNPs in cancer-associated Cystatin A protein and their potential to disrupt Cathepsin B interaction by Shafaat Hossain, Omar Hamza Bin Manjur, Mst Sharmin Sultana Shimu, Tamanna Sultana, Mustafizur Rahman Naim, Shahariar Siddique, Abdullah Al Mamun, Md Miftaur Rahman, Md Abu Saleh, Md Rakibul Hasan, Tania Rahman

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Improved irradiation resistance of high entropy nanolaminates through interface engineering by Q Xu, J Eckert, D Şopu

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Mechanism of microscopic behind the influence of stress loading on gas adsorption by coal by Zhihui Wen, Shuqian Guo, Yanxia Zhao, Yanping Wang, Ran Jia, Jiangang Ren

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Resveratrol-Based Carbamates as Selective Butyrylcholinesterase Inhibitors: Design, Synthesis, Computational Study and Biometal Complexation Capability by Maja Sviben, Ilijana Odak, Danijela Barić, Milena Mlakić, Ottó Horváth, Lajos Fodor, Sunčica Roca, Ivana Šagud, Irena Škorić

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An Experimental and Computational Study on the Effects of Ball Milling on the Physicochemical Properties and Digestibility of a Canna Starch/Tea Polyphenol Complex by Yizhou Wang, Kejun Di, Ying Sun, Xiaojing Li, Jiong Zheng, Fusheng Zhang

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Active Ingredients and Potential Mechanism of Additive Sishen Decoction in Treating Rheumatoid Arthritis with Network Pharmacology and Molecular Dynamics Simulation and Experimental Verification by Ren J, Liu Z, Qi X, Meng X, Guo L, Yu Y, Dong T, Li Q

“…The binding mode between the key ingredients and key targets was elucidated using molecular docking and molecular dynamics simulation.Results: In all, 75 ASSD active ingredients and 1258 RA targets were analyzed, of which kaempferol, luteolin, and quercetin were considered key components that mainly act through inflammation-related pathways, such as the PI3K-AKT, TNF, and IL-17 signaling pathways, to ameliorate RA. …”
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Engineering and design of a COF-coated probe for the detection and removal of flumequine and enrofloxacin antibiotics in foodstuffs: a molecular dynamics simulation approach by Alireza Nakhaei, Heidar Raissi, Maryam Alaei, Farzaneh Farzad

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Mechanism of Radix Bupleuri and Hedysarum Multijugum Maxim drug pairs on liver fibrosis based on network pharmacology, bioinformatics and molecular dynamics simulation. by Lefei Yu, Pan Yu, Yongchang Cao, Weiya Cao

“…This study aims to explore the mechanism of RB-HMM drug pairs in treating liver fibrosis by using network pharmacology, bioinformatics, molecular docking, molecular dynamics simulation technology and in vitro experiments. …”
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Enhanced Ion Solvation and Conductivity in Lithium-Ion Electrolytes via Tailored EMC-TMS Solvent Mixtures: A Molecular Dynamics Study by Jitti Kasemchainan, Siriporn Teeraburanapong, Manaswee Suttipong

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