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

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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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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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Network Pharmacology and Molecular Docking Analyses of the Synergistic Mechanism of Babao Dan and Oxaliplatin in Colorectal Cancer by TAN Jingzhuang, HE Yanbin, HUANG Bin, LIN Jiumao

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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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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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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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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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Network Pharmacology and Molecular Docking Study on the Mechanism of the Therapeutic Effect of Strychni Semen in NSCLC by He Geng, Yujie Xue, Binghua Yan, Zhaoxue Lu, Hengjin Yang, Peng Li, Jundong Zhou

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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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Mechanism of <italic>Hedyotis Diffusa</italic> in Treatment of Osteosarcoma based on Network Pharmacology and Molecular Docking by Qin LIU, Xinwei DUAN, Xihai LI

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