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Molecular docking

Gentiopicroside-Induced gastric cancer necroptosis via the HIF-1 signaling pathway: A study involving molecular docking and experimental validation

Bo Xiong, Mingjie Fan, Zhihui Wang, Xiaolu Yang, Shan Cao, Jie Shen, Beibei Fan

published 21 Nov 2024

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Discovery of α-amylase and α-glucosidase dual inhibitors from NPASS database for management of Type 2 Diabetes Mellitus: A chemoinformatic approach

Wilberforce Ndarawit, Charles Otieno Ochieng, David Angwenyi, Jorddy N. Cruz, Cleydson B. R. Santos, Njogu M. Kimani

published 14 Nov 2024

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Isoscopoletin inhibits hepatocellular carcinoma cell proliferation via regulating glycolysis-related proteins

Chenyao Ruan, Chen Wang, Jiawen Gu, Zhihui Zhu

published 07 Nov 2024

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Bioinformatics design of peptide binding to the human cardiac troponin I (cTnI) in biosensor development for myocardial infarction diagnosis

Muhammad Miftah Jauhar, Filasta Rachel Damairetha, Etik Mardliyati, Mokhamad Fakhrul Ulum, Putri Hawa Syaifie, Fahmi Fahmi, Ardianto Satriawan, Wervyan Shalannanda, Isa Anshori

published 22 Oct 2024

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Medioresinol from Eucommiae cortex improves myocardial infarction-induced heart failure through activation of the PI3K/AKT/mTOR pathway: A network analysis and experimental study

Xueting Qin, Xuan Liu, Can Guo, Li Huang, Qiyao Xu

published 27 Sep 2024

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New antibacterial candidates against Acinetobacter baumannii discovered by in silico-driven chemogenomics repurposing

Kellen Christina Malheiros Borges, Vinícius Alexandre Fiaia Costa, Bruno Neves Junior, André Kipnis, Ana Paula Junqueira-Kipnis

published 26 Sep 2024

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Cu(II)-tyrosinase enzyme catalyst mediated synthesis of mosquito larvicidal active pyrazolidine-3,5-dione derivatives with molecular docking studies and their ichthyotoxicity analysis

Velmurugan Loganathan, SurendraKumar Radhakrishnan, Anis Ahamed, Raman Gurusamy, Omar H. Abd-Elkader, Akbar Idhayadhulla

published 19 Sep 2024

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Synthesis, molecular docking study, MD simulation, ADMET, and drug likeness of new thiazolo[3,2-a]pyridine-6,8-dicarbonitrile derivatives as potential anti-diabetic agents

Fatemeh Aghahosseini, Mohammad Bayat, Zahra Sadeghian, Davood Gheidari, Fatemeh Safari

published 12 Sep 2024

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Network analysis retrieving bioactive compounds from Spirulina (Arthrospira platensis) and their targets related to systemic lupus erythematosus

Amnart Chaiprasert, Ping Han, Teeraphan Laomettachit, Marasri Ruengjitchatchawalya

published 29 Aug 2024

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Unveiling the anti-obesity potential of Kemuning (Murraya paniculata): A network pharmacology approach

Rizka Fatriani, Firda Agustin Kartika Pratiwi, Annisa Annisa, Dewi Anggraini Septaningsih, Sandra Arifin Aziz, Isnatin Miladiyah, Siska Andrina Kusumastuti, Mochammad Arfin Fardiansyah Nasution, Donny Ramadhan, Wisnu Ananta Kusuma

published 29 Aug 2024

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Unveiling the potential of phytochemicals to inhibit nuclear receptor binding SET domain protein 2 for cancer: Pharmacophore screening, molecular docking, ADME properties, and molecular dynamics simulation investigations

Gamal A. Mohamed, Hossam M. Abdallah, Ikhlas A. Sindi, Sabrin R. M. Ibrahim, Abdulrahim A. Alzain

published 20 Aug 2024

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Novel coumarin-6-sulfonamide-chalcone hybrids as glutathione transferase P1-1 inhibitors

Ahmed Sabt, Stefanos Kitsos, Manal S. Ebaid, Veronika Furlan, Panagiota D. Pantiora, Magdalini Tsolka, Eslam B. Elkaeed, Mohamed Farouk Hamissa, Nikolaos Angelis, Ourania E. Tsitsilonis, Anastassios C. Papageorgiou, Urban Bren, Nikolaos E. Labrou

published 14 Aug 2024

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Elucidating the inhibitory mechanism of Zika virus NS2B-NS3 protease with dipeptide inhibitors: Insights from molecular docking and molecular dynamics simulations

Shahid Ullah, Farhan Ullah, Wajeeha Rahman, Anees Ullah, Sultan Haider, Cao Yueguang

published 08 Aug 2024

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