Integrative bioinformatic approach reveals novel melatonin-related biomarkers for Alzheimer’s disease by Hua-xiong Zhang, Dilmurat Hamit, Qing Li, Xiao Hu, San-feng Li, Fu Xu, Ming-yuan Wang, Guo-qing Bao, Hong-yan Li

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Docking to Explicate Interface between Plant-Originated Inhibitors and E6 Oncogenic Protein of Highly Threatening Human Papillomavirus 18 by Satish Kumar, Lingaraja Jena, Maheswata Sahoo, Mrunmayi Kakde, Sangeeta Daf, Ashok K. Varma

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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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Exploring target selectivity in designing and identifying PI3Kα inhibitors for triple negative breast cancer with fragment-based and bioisosteric replacement approach by Debojyoti Halder, Shreya Mukherjee, R. S. Jeyaprakash

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Structural Analysis of Recombinant Human Preproinsulins by Structure Prediction, Molecular Dynamics, and Protein-Protein Docking by Sung Hun Jung, Chang-Kyu Kim, Gunhee Lee, Jonghwan Yoon, Minho Lee

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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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Deciphering CSU pathogenesis: Network toxicologyand molecular dynamics of DOTP exposure by Fang Cao, Cui Guo, Jing Guo

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Prediction of drug-drug plasma protein binding interactions of resveratrol in combination with celecoxib and leflunomide by molecular docking combined with an ultrafiltration techn... by Zhou Peng, Hua Fang

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Exploring the multi-targeted mechanism of Saikosaponin A in prostate cancer treatment: a network pharmacology and molecular docking approach by Genbao Zhu, Genbao Zhu, Genbao Zhu, Zhiming Jiang, Niuping Zhu, Niuping Zhu, Donghui Wang, Donghui Wang, Tianpeng Guo, Tianpeng Guo, Yiqing Meng, Yiqing Meng, Yi Zhu, Yi Zhu, Kemeng Tan, Mengxue Hu, Heng Tang, Xuannian Wang, Xuannian Wang

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Interaction studies unveil potential binding sites on bovine serum albumin for gut metabolite trimethylamine n-oxide (TMAO) by Awadhesh Kumar Verma, Payal Gulati, GBVS Lakshmi, Anand Mohan, Neeta Raj Sharma, Pratima R. Solanki, Anil Kumar

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A comprehensive in silico analysis of structural and functional impacts of natural nonsynonymous SNPs in the ALDH2_HUMAN gene by Mehr Ali Mahmood Janlou

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Identification of New Potential APE1 Inhibitors by Pharmacophore Modeling and Molecular Docking by In Won Lee, Jonghwan Yoon, Gunhee Lee, Minho Lee

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Biosynthesis and activity of Zn-MnO nanocomposite in vitro with molecular docking studies against multidrug resistance bacteria and inflammatory activators by Samy Selim, Tarek M. Abdelghany, Mohammed S. Almuhayawi, Mohammed K. Nagshabandi, Muyassar K. Tarabulsi, Mohammed Yagoub Mohammed Elamir, Asmaa A. Alharbi, Soad K. Al Jaouni

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Improving the binding affinity of plastic degrading cutinase with polyethylene terephthalate (PET) and polyurethane (PU); an in-silico study by Deves Sabari V L, Gokulnath Rajmohan, Roshine S B, Srivaishnavi S, Kishore Nagasubramanian, Senthil Kumar G, Ponnusami Venkatachalam

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Physicochemical properties and drug likeness of hydroxycinnamic acids and their molecular docking with caffeine and amoxicillin: Potential anticancer drugs by Umer Sherefedin, Abebe Belay, Kusse Gudishe, Alemu Kebede, Alemayehu Getahun Kumela, Tesfaye Feyisa, Jebel Haji Mahamud, Shallo Fekadu

Subjects: “…Molecular docking…”
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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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Analysis of toxicity and mechanisms of busulfan in non-obstructive azoospermia: A genomic and toxicological approach integrating molecular docking, single-cell sequencing, and expe... by Yanggang Hong, Qichao Yuan, Yi Wang, Deqi Wang, Xiaoju Guan, Congde Chen

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Polyhydroxyalkanoates Biopolymer Production by Moderately Halophilic Paracoccus onubensis Strain E3: Extraction, Characterization and Synergistic Activity with Sorafenib Drug again... by Hend A. Hamedo, Ahmed E.M. Shokr, Omnia T. Abd-Elsalam, Naglaa Elshafey

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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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Systematic functional analysis and potential application of a serine protease from cold-adapted Planococcus bacterium by Weijun Leng, Xiaoyun Wu, Xianghui Qi, Hongying Liu, Li Yuan, Ruichang Gao

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