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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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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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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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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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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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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Quantitative descriptive analysis, non-targeted metabolomics and molecular docking reveal the dynamic aging and taste formation mechanism in raw Pu-erh tea during the storage by Bingsong Ma, Cunqiang Ma, Binxing Zhou, Xuan Chen, Yuhua Wang, Yifan Li, Junfeng Yin, Xinghui Li

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Integrative transcriptome profiling for identifying ALS potential treatment using the drug repurposing approach by Navid Kashani, Amir Sabbaghian, Fatemeh EmamiPari, Mohammad Khalili Gorjimahalleh, Mahdi Aalikhani

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Discovery of Novel Inhibitors for Nek6 Protein through Homology Model Assisted Structure Based Virtual Screening and Molecular Docking Approaches by P. Srinivasan, P. Chella Perumal, A. Sudha

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Exploring the Underlying Mechanism of Weiling Decoction Alleviates Cold-Dampness Diarrhea Based on Network Pharmacology, Transcriptomics, Molecular Docking and Experimental Validat... by Yannan Zhang, Shuai Zhang, Yimeng Fan, Sijuan Huang, Shimin Wang, Zhihui Hao, Jianzhong Shen

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In-depth study of the nutritional composition, phytochemicals, antioxidant activity, molecular docking interactions, and toxicological evaluation of Abies marocana Trab. woody biom... by Malak Zirari, Marouane Aouji, Wissal Baghdad, Mohammed Er-rajy, Hamada Imtara, Feras Abujaber, Otmane Elharrati, Omar M. Noman, Mahmoud Tarayrah, Driss Hmouni, Nouredine El Mejdoub

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In vitro and molecular docking evaluation of black sesame seeds' anti-prostate cancer and antioxidant activity processed by nine steaming nine drying by Glennielyn D. Magdamit, Cheng-Yang Hsieh, Mon-Juan Lee, Kathlia A. De Castro-Cruz, Samantha Franchette B. Austria, Beatrice D. Sipat, Steven Kuan-Hua Huang, Po-Wei Tsai

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Acefylline Derivatives as a New Class of Anticancer Agents: Synthesis, Molecular Docking, and Anticancer, Hemolytic, and Thrombolytic Activities of Acefylline-Triazole Hybrids by Irum Shahzadi, Ameer Fawad Zahoor, Bushra Parveen, Azhar Rasul, Zohaib Raza, Sajjad Ahmad, Ali Irfan, Gamal A. El-Hiti

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The Molecular Mechanism of FABP4 Inhibition Effects of GAS and 4-HBA in Gastrodia elata Blume Was Discussed Based on NMR and Molecular Docking by Yuyu Yang, Shihan Liu, Wenfang Jin, Zengyi Qu, Baolei Fan

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