Alleviatory efficacy of achillea millefolium L. in etoxazole-mediated toxicity in allium cepa L by Zeynep Şule Topatan, Tuğçe Kalefetoğlu Macar, Oksal Macar, Emine Yalçin, Kültiğin Çavuşoğlu, Ali Acar, Fatih Kutluer

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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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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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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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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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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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