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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Finding potential inhibitors from phytochemicals against nucleoprotein of crimean congo fever virus using in silico approach by Muhammad Ramzan, Sajid Mahmood, Adnan Amjad, Mohsin Javed, Ammar Zidan, Ali Bahadur, Shahid Iqbal, Muhammad Saad, Namrah Zaka, Shazia Khurshid, Nasser S. Awwad, Hala A. Ibrahium, Toheed Akhter

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Exploring the taste presentation and receptor perception mechanism of salty peptides from Stropharia rugosoannulata based on molecular dynamics and thermodynamics simulation by Wen Li, Shuai Sun, Wanchao Chen, Haile Ma, Tingzhao Li, Zhong Zhang, Di Wu, Mengqiu Yan, Yan Yang

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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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In vitro assays identified thiohydantoins with anti-trypanosomatid activity and molecular modelling studies indicated possible selective CYP51 inhibition by Priscila Goes Camargo, Helena Tiemi Suzukawa, Patrícia Morais Lopes Pereira, Mariana Luiza Silva, Fernando Macedo Jr, Magaly Girão Albuquerque, Carlos Rangel Rodrigues, Sueli Fumie Yamada-Ogatta, Camilo Henrique da Silva Lima, Marcelle de Lima Ferreira Bispo

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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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Synthesis and anti-microbial evaluation with in silico studies of novel 2-aminothiazole benzohydrazide derivatives by S. Amrutha, Paramita Das, Anjali Nayak, Supratip Laha, Sharmina Begum, Sakshi Bhardwaj

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Fabrication of biocidal materials based on the molecular interactions of tetracycline and quercetin with hydroxyapatite via In Silico- and In vitro approaches by Anastasiia M. Isakova, Maxim A. Kutyrev, Aleksandra S. Kudasheva, Elizaveta V. Rogacheva, Lyudmila A. Kraeva, Sergey Shityakov, Mikhail V. Zhukov, Sviatlana A. Ulasevich, Ekaterina V. Skorb

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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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Substrate Specificity and Enzymatic Characteristics of Three Rutinosidases by Fengwei XIAO, Jiang SUN, Jiaying YE, Lijun LI, Hui NI

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