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Molecular dynamics

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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Secondary metabolites of Alternaria alternate appraisal of their SARS-CoV-2 inhibitory and anti-inflammatory potentials

Fatma A. Moharram, Reham R. Ibrahim, Shahenda Mahgoub, Mohamed S. Abdel-Aziz, Ahmed M. Said, Hui-Chi Huang, Lo-Yun Chen, Kuei-Hung Lai, Nashwa Hashad, Mohamed S. Mady

published 24 Jan 2025

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Investigation of biometabolites and novel antimicrobial peptides derived from promising source Cordyceps militaris and effect of non-small cell lung cancer genes computationally

Muhammad Afzal, Mai Abdel Haleem A. Abusalah, Neelum Shehzadi, Muhammad Absar, Naveed Ahmed, Sarmir Khan, Yalnaz Naseem, Noshaba Mehmood, Kirnpal Kaur Banga Singh

published 23 Jan 2025

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Influences of pulsed electric field parameters on cell electroporation and electrofusion events: Comprehensive understanding by experiments and molecular dynamics simulations

Sujun Qu, Qiang Ke, Xinhao Li, Lin Yu, Shuheng Huang

published 22 Jan 2025

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Moroccan natural products for multitarget-based treatment of Alzheimer’s disease: A computational study

Fatima Zahra Guerguer, Amal Bouribab, El Mehdi Karim, Meriem Khedraoui, Fatiha Amegrissi, Yasir S. Raouf, Abdelouahid Samadi, Samir Chtita

published 16 Jan 2025

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Identification of novel cyclin-dependent kinase 4/6 inhibitors from marine natural products

Abhijit Debnath, Rupa Mazumder, Anil Kumar Singh, Rajesh Kumar Singh

published 15 Jan 2025

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Fracture-healing effects of Rhizoma Musae ethanolic extract: An integrated study using UHPLC-Q-Exactive-MS/MS, network pharmacology, and molecular docking

Jian Zhang, Wanyan Shen, Fanzhi Liu, Hehe He, Shuquan Han, Lina Luo

published 14 Jan 2025

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Predicting the polyspecificity of aminoacyl-tRNA synthetase for non-canonical amino acids using molecular dynamics simulation and MM/PBSA

Dongheon Lee, Jong-il Choi

published 10 Jan 2025

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In silico drug repurposing at the cytoplasmic surface of human aquaporin 1

Aled R. Lloyd, Karl Austin-Muttitt, Jonathan G. L. Mullins

published 09 Jan 2025

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Targeting necroptosis in MCF-7 breast cancer cells: In Silico insights into 8,12-dimethoxysanguinarine from Eomecon Chionantha through molecular docking, dynamics, DFT, and MEP studies

Maram B. Alhawarri, Mohammad G. Al-Thiabat, Amit Dubey, Aisha Tufail, Katreen Banisalman, Ghazi A. Al Jabal, Eman Alkasasbeh, Esra’a Ibrahim Al-Trad, Bilal Harieth Alrimawi

published 07 Jan 2025

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Correlation analysis between micro and macro indicators of high modulus modified asphalt for asphalt pavement

Jiarong Wang, Zhengqi Zhang, Zhongnan Tian

published 02 Jan 2025

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