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Molecular dynamics

In Vitro and In Silico Antidiabetic Efficacy of Solanum lasiocarpum Dunal Fruit Extract

Jing Zhao, Ahmed Abdulkareem Najm, Ibrahim Mahmood, Zhang Yu Ming, Partha Pratim Dutta, Wamidh H. Talib, Douglas Law, Shazrul Fazry

published 10 Mar 2025

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Identifying novel inhibitors against drug-resistant mutant CYP-51 Candida albicans: A computational study to combat fungal infections

Saadia Jabeen, Muhammad Umer Khan, Hasan Ejaz, Shakeel Waqar, Aisha Farhana, Muharib Alruwaili, Yasir Alruwaili, Abualgasim Elgaili Abdalla, Sahar Mudassar, Qurban Ali

published 04 Mar 2025

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Molecular screening and dynamics simulation reveal potential phytocompounds in Swertia chirayita targeting the UspA1 protein of Moraxella catarrhalis for COPD therapy

Md. Moin Uddin, Md. Shydhur Rahman Chowdhury, Md. Arju Hossain, Asif Ahsan, Md. Tanvir Hossain, Abdul Barik, Md. Arif Hossen, Md. Faisal Amin, Rafsan Abir, Mohammad Shah Alam, Md Habibur Rahman, M. Nazmul Hoque

published 28 Feb 2025

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Combined immunoinformatic approaches with computational biochemistry for development of subunit-based vaccine against Lawsonia intracellularis

Zahed Khatooni, Gordon Broderick, Sanjeev K. Anand, Heather L. Wilson

published 24 Feb 2025

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Evaluating the structure-based virtual screening performance of SARS-CoV-2 main protease: A benchmarking approach and a multistage screening example against the wild-type and Omicron variants

Noha Galal, Botros Y. Beshay, Omar Soliman, Muhammad I. Ismail, Mohamed Abdelfadil, Mohamed El-Hadidi, Reem K. Arafa, Tamer M. Ibrahim

published 19 Feb 2025

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Modelling protein-protein interactions for the design of vaccine chimeric antigens with protective epitopes

Marinela Contreras, Marta Rafael, Isidro Sobrino, Consuelo Almazán, Juan J. Pastor Comín, James J. Valdés, Carlos Roberto Prudencio, Daniel Ferreira de Lima Neto, Veniamin A. Borin, Pratul K. Agarwal, Paul D. Kasaija, Rubén Fernández-Melgar, Justus Rutaisire, José de la Fuente

published 10 Feb 2025

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Identification and prioritization of novel therapeutic candidates against glutamate racemase from Klebsiella pneumoniae

Ankit Kumar, Farah Anjum, Md Imtaiyaz Hassan, Anas Shamsi, Rashmi Prabha Singh

published 06 Feb 2025

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Probing the role of Coniferin and Tetrahydrocurcumin from Traditional Chinese medicine against PSAT1 in early-stage ovarian cancer: An in silico study

Jia Zhang, Shalesh Gangwar, Nagmi Bano, Shaban Ahmad, Mohammed S. Alqahtani, Khalid Raza

published 06 Feb 2025

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Computational and In silico study of novel fungicides against combating root rot, gray mold, fusarium wilt, and cereal rust

Mollah Naimuzzaman, Md Mahabub Hasan, Ajoy Kumer, Abu Yousuf Hossin, Mohammad Harun-Ur-Rashid, Swapan Kumar Roy, Abu Noman Faruq Ahmmed, Jamal Uddin

published 31 Jan 2025

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Potential Azo-8-hydroxyquinoline derivatives as multi-target lead candidates for Alzheimer’s disease: An in-depth in silico study of monoamine oxidase and cholinesterase inhibitors

Fatima Zahra Guerguer, Bouchra Rossafi, Oussama Abchir, Yasir S. Raouf, Dhabya Bakhit Albalushi, Abdelouahid Samadi, Samir Chtita

published 30 Jan 2025

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Computational analysis of the effect of a binding protein (RbpA) on the dynamics of Mycobacterium tuberculosis RNA polymerase assembly

Sneha Bheemireddy, Ramanathan Sowdhamini, Narayanaswamy Srinivasan

published 30 Jan 2025

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Investigating Pb2 CAP-binding domain inhibitors from marine bacteria for targeting the influenza A H5N1

Taha A. Kumosani, Aymn T. Abbas, Balogun Basheer, Ahmed M. Hassan, Soonham S. Yaghmoor, Areej H. Alyahiby, Amer H. Asseri, Vivek Dhar Dwivedi, Esam I. Azhar

published 28 Jan 2025

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Mechanism of Radix Bupleuri and Hedysarum Multijugum Maxim drug pairs on liver fibrosis based on network pharmacology, bioinformatics and molecular dynamics simulation

Lefei Yu, Pan Yu, Yongchang Cao, Weiya Cao

published 27 Jan 2025

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