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Computational chemistry

Network pharmacology and experiments verify the effect of triptolide on extraocular muscle fibrosis

Minmin Jiang, Ping Wang, [ ... ], Shuxun Yan

Dynamic behavior of suspending nanodroplets with coming nanodroplets on solid surfaces: A molecular dynamics study

Liwei Sun, Xiaochun Pan, Jiachao Gu, Baocheng Zhan

Exposure to volatile organic compounds increases the risk of sarcopenia: Insights into association and mechanism

Maosheng Yang, Hanbin Wang, Wenlong Huang, Yi Li

In-Silico discovery of Pediatric Acute-Myeloid-Leukemia (pAML) causing druggable molecular signatures highlighting their pathogenetic processes and therapeutic agents through single-cell RNA-Seq profile analysis

Md. Foysal Ahmed, Md. Al Noman, [ ... ], Md. Nurul Haque Mollah

Targeting MERTK tyrosine kinase: Virtual screening and molecular dynamics insights for anti-cancer drug development

Kashif Kifayat, Kamaljot Singh, [ ... ], Liming Wang

A multi-epitope vaccine targeting a key virulence factor ClfA: An In-silico approach to combat Staphylococcus aureus infections

Md. Nipatul Hasan Nirob, Ive Sultana, [ ... ], Mahbubul Kabir Himel

Exploration of African natural products as VP35 inhibitors to combat Marburg virus infection: Molecular docking, molecular dynamics, and quantum mechanical computations

Alaa H. M. Abdelrahman, Gamal A. H. Mekhemer, [ ... ], Mahmoud A. A. Ibrahim

Curcumin attenuates LPS-induced inflammation in RAW 264.7 cells: A multifaceted study integrating network pharmacology, molecular docking, molecular dynamics simulation, and experimental validation

Xiaojing Gong, Dingshan Xue, [ ... ], Jingjing Kong

Discovery of C-12 dithiocarbamate andrographolide analogue as a novel antioxidant and α-glucosidase inhibitors: In vitro and in silico studies

Utid Suriya, Chanathip Duangtha, [ ... ], Sutharinee Likitnukul

Spectroscopic and DFT techniques on the mechanism of scavenging •OH radicals by crocin

Minglei Qu, Wenhui Fang, Zhiwei Men

Computational structural studies of SGLT2-related polypharmacy

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

Microplastic exposure and allergic rhinitis: Network toxicology, and molecular docking insights

Yaojun Wang, Dandan Xu

Structure-guided discovery and characterization of novel FLT3 inhibitors for acute myeloid leukemia treatment

Bishal Budha, Gourab Basu Choudhury, Md. Shohag Hossain, Arjun Acharya

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