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Molecular dynamics

Drug repurposing against fucosyltransferase-2 via docking, STD-NMR, and molecular dynamic simulation studies

Muhammad Atif, Humaira Zafar, Atia-tul- Wahab, M. Iqbal Choudhary

published 01 Nov 2024

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Novel dual-pathogen multi-epitope mRNA vaccine development for Brucella melitensis and Mycobacterium tuberculosis in silico approach

Yuejie Zhu, Juan Shi, Quan Wang, Yun Zhu, Min Li, Tingting Tian, Huidong Shi, Kaiyu Shang, Zhengwei Yin, Fengbo Zhang

published 28 Oct 2024

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Structure-based identification of small-molecule inhibitors that target the DIII domain of the Dengue virus glycoprotein E pan-serotypically

Prakhar Agrawal, Hemant Arya, Ganesan Senthil Kumar

published 25 Oct 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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A computational and machine learning approach to identify GPR40-targeting agonists for neurodegenerative disease treatment

Arif Jamal Siddiqui, Riadh Badraoui, Mohammed Merae Alshahrani, Mejdi Snoussi, Sadaf Jahan, Maqsood Ahmed Siddiqui, Andleeb Khan, Abdel Moneim E. Sulieman, Mohd Adnan

published 08 Oct 2024

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Calculated hydration free energies become less accurate with increases in molecular weight

Stefan M. Ivanov

published 19 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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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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Taenia solium TAF6 and TAF9 bind to a downstream promoter element present in the Tstbp1 gene core promoter

Oscar Rodríguez-Lima, Ponciano García-Gutiérrez, Lucía Jiménez, Laura A. Velázquez-Villegas, Angel Zarain-Herzberg, Roberto Lazzarini, Karel Estrada, Abraham Landa

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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AlphaFold-SFA: Accelerated sampling of cryptic pocket opening, protein-ligand binding and allostery by AlphaFold, slow feature analysis and metadynamics

Shray Vats, Raitis Bobrovs, Pär Söderhjelm, Soumendranath Bhakat

published 27 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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Substitution of acidic residues near the catalytic Glu131 leads to human HYAL1 activity at neutral pH via charge-charge interactions

Tu Anh Nguyen, Trang Hoang, Thu-Thuy Nguyen, ChanSu Jeong, Trang Van Tran, Mal-Gi Choi, ChangWoo Lee

published 09 Aug 2024

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