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Protein structure databases

The binding modes of brazilin and hematein from Caesalpinia sappan L. to Cutibacterium acnes lipase: Simulation studies

Maneenuch Pengsawang, Borvornwat Toviwek, Winyoo Sangthong, Apaporn Boonmee, Phoom Chairatana, Prapasiri Pongprayoon

published 04 Mar 2025

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Drug target affinity prediction based on multi-scale gated power graph and multi-head linear attention mechanism

Shuo Hu, Jing Hu, Xiaolong Zhang, Shuting Jin, Xin Xu

published 21 Feb 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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Ongoing measles outbreak in Romania: Clinical investigation and molecular epidemiology performed on whole genome sequences

Robert Hohan, Marius Surleac, Victor Daniel Miron, Andreea Tudor, Ana-Maria Tudor, Oana Săndulescu, Ovidiu Vlaicu, Victoria Aramă, Daniela Pițigoi, Adriana Hristea, Anca Cristina Drăgănescu, Dimitrios Paraskevis, Leontina Bănică, Dan Oțelea, Simona Paraschiv

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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Biophysical and biochemical evidence for the role of acetate kinases (AckAs) in an acetogenic pathway in pathogenic spirochetes

Ranjit K. Deka, Shih-Chia Tso, Wei Z. Liu, Chad A. Brautigam

published 09 Jan 2025

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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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Computational investigation of naturally occurring anticancer agents in regulating Hedgehog pathway proteins

Renu Pai, Divijendranatha Reddy Sirigiri, Rajyalakshmi Malempati, Saisha Vinjamuri

published 03 Dec 2024

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Systematic analysis of the relationship between fold-dependent flexibility and artificial intelligence protein structure prediction

Neshatul Haque, Jessica B. Wagenknecht, Brian D. Ratnasinghe, Michael T. Zimmermann

published 26 Nov 2024

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Ononin delays the development of osteoarthritis by down-regulating MAPK and NF-κB pathways in rat models

Fang Xu, Zhaocong Li, Yueming Jiang, Ting Liao, Michael Aschner, Qingjun Wei

published 31 Oct 2024

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Assessing anti oxidant, antidiabetic potential and GCMS profiling of ethanolic root bark extract of Zanthoxylum rhetsa (Roxb.) DC: Supported by in vitro, in vivo and in silico molecular modeling

Apurba Kumar Barman, Sumaiya Mahadi, Md Arju Hossain, Rahima Begum, Rabindra Nath Acharyya, Marjana Alam, Md. Habibur Rahman, Nripendra Nath Biswas, A. S. M. Monjur Al Hossain

published 19 Aug 2024

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An in silico investigation on the binding site preference of PD-1 and PD-L1 for designing antibodies for targeted cancer therapy

Sarah Abdolmaleki, Mazdak Ganjalikhani hakemi, Mohamad Reza Ganjalikhany

published 25 Jul 2024

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Bioinformatics for Dentistry: A secondary database for the genetics of tooth development

Ava K. Chow, Rachel Low, Jerald Yuan, Karen K. Yee, Jaskaranjit Kaur Dhaliwal, Shanice Govia, Nazlee Sharmin

published 06 Jun 2024

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