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Molecular dynamics

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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Discovery of novel TACE inhibitors using graph convolutional network, molecular docking, molecular dynamics simulation, and Biological evaluation

Muhammad Yasir, Jinyoung Park, Eun-Taek Han, Jin-Hee Han, Won Sun Park, Mubashir Hassan, Andrzej Kloczkowski, Wanjoo Chun

published 27 Dec 2024

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Structure-based virtual screening of Trachyspermum ammi metabolites targeting acetylcholinesterase for Alzheimer’s disease treatment

Mohammed Sakib Musa, Md. Tahsinul Islam, Wasif Billah, Md. Siam Hossain, Md. Shirajuce Shalakin Rahat, Imren Bayil, Yeasmin Akter Munni, Sumon Ganguli

published 17 Dec 2024

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Heterologous expression, purification, and biochemical characterization of protease 3075 from Cohnella sp. A01

Fatemeh Hashemi Shahraki, Narges Evazzadeh, Saeed Aminzadeh

published 16 Dec 2024

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In silico exploration of potent flavonoids for dengue therapeutics

Anuraj Phunyal, Achyut Adhikari, Jhashanath Adhikari Subin

published 12 Dec 2024

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Integration of pharmacophore-based virtual screening, molecular docking, ADMET analysis, and MD simulation for targeting EGFR: A comprehensive drug discovery study using commercial databases

Abdullah R. Alanzi, Ashaimaa Y. Moussa, Mohammed S. Alsalhi, Tayyab Nawaz, Ijaz Ali

published 09 Dec 2024

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Deep learning based predictive modeling to screen natural compounds against TNF-alpha for the potential management of rheumatoid arthritis: Virtual screening to comprehensive in silico investigation

Tasnia Nabi, Tanver Hasan Riyed, Akid Ornob

published 05 Dec 2024

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Elucidating the monoamine oxidase B inhibitory effect of kaurene diterpenoids from Xylopia aethiopica: An in silico approach

Funmilayo Gladys Famuyiwa, Rajesh B. Patil, Samson Oluwaseyi Famuyiwa, Uduak Ime Olayemi, Esther Aina Olanudun, Bhoomendra A. Bhongade, Jaiprakash N. Sangshetti, Esther Oluwatosin Shalom, Suvarna N. Vakare, Mohammed Sakib Musa, Abu Tayab Moin, Mohammad Helal Uddin, Kolade Olatubosun Faloye

published 27 Nov 2024

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Benzothiazinone analogs as Anti-Mycobacterium tuberculosis DprE1 irreversible inhibitors: Covalent docking, validation, and molecular dynamics simulations

Mahmoud A. A. Ibrahim, Doaa G. M. Mahmoud, Alaa H. M. Abdelrahman, Khlood A. A. Abdeljawaad, Gamal A. H. Mekhemer, Tamer Shoeib, Mohamed A. El-Tayeb, Peter A. Sidhom, Paul W. Paré, Mohamed-Elamir F. Hegazy

published 25 Nov 2024

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Auto QSAR-based active learning docking for hit identification of potential inhibitors of Plasmodium falciparum Hsp90 as antimalarial agents

Thato Matlhodi, Lisema Patrick Makatsela, Tendamudzimu Harmfree Dongola, Mthokozisi Blessing Cedric Simelane, Addmore Shonhai, Njabulo Joyfull Gumede, Fortunate Mokoena

published 25 Nov 2024

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Repurposing of drug candidates against Epstein–Barr virus: Virtual screening, docking computations, molecular dynamics, and quantum mechanical study

Mahmoud A. A. Ibrahim, Alaa M. A. Hassan, Eslam A. R. Mohamed, Gamal A. H. Mekhemer, Peter A. Sidhom, Mohamed A. El-Tayeb, Shahzeb Khan, Tamer Shoeib, Mahmoud E. S. Soliman, Alaa H. M. Abdelrahman

published 15 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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Paraherquamides – A new hope and great expectations of anthelmintic agents: Computational studies

Anfal S. Aljahdali, Abdelsattar M. Omar, Gamal A. Mohamed, Ali M. Almalki, Sabrin R. M. Ibrahim

published 07 Nov 2024

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