XMorpher: Full Transformer for Deformable Medical Image Registration via Cross Attention - Université de Rennes Accéder directement au contenu
Communication Dans Un Congrès Année : 2022

XMorpher: Full Transformer for Deformable Medical Image Registration via Cross Attention

Résumé

Unlabelled - Lymphatic filariasis and onchocerciasis are common filarial diseases caused by filarial worms, which co-habit symbiotically with the organism. One good treatment method seeks as a drug target. Here, a computer-aided molecular docking screening and 3-D QSAR modeling were conducted on a series of Fifty-two (52) pyrazolopyrimidine derivatives against four receptors, including a pharmacokinetics study and Molecular Dynamic (MD) investigation, to find a more potent anti-filarial drug. The DFT approach (B3LYP with 6-31G** option) was used for the structural optimization. Five ligand-protein interaction pairs with the highest binding affinities were identified in the order; 23_7ESX (-10.2 kcal/mol) > 14_6EEZ (- 9.0) > 29_3F4R (- 8.0) > 26_6W9O (- 7.7) ≈ doxycycline_7ESX (- 7.7), with good pharmacological interaction profiles. The built 3-D QSAR model satisfied the requirement of a good model with R = 0.9425, Q  = 0.5019, SDEC = 0.1446, and F test = 98.282. The selected molecules (, , and ) perfectly obeyed Lipinski's RO5 for oral bio-availability, and showed excellent ADMET properties, except with positive AMES toxicity. The result of the MD simulation showed the great stability associated with the binding of onto 7ESX's binding pocket with an estimated binding free energy (MM/GBSA) of - 60.6552 kcal/mol. Therefore, could be recommended as a potential anti-filarial drug molecule, and/or template for the design of more prominent inhibitors. Supplementary information - The online version contains supplementary material available at 10.1007/s40203-022-00136-y.

Dates et versions

hal-03882408 , version 1 (02-12-2022)

Identifiants

Citer

Jiacheng Shi, Yuting He, Youyong Kong, Jean-Louis Coatrieux, Huazhong Shu, et al.. XMorpher: Full Transformer for Deformable Medical Image Registration via Cross Attention. 25th International Conference on Medical Image Computing and Computer Assisted Intervention (MICCAI), Sep 2022, Singapore, Singapore. pp.217-226, ⟨10.1007/978-3-031-16446-0_21⟩. ⟨hal-03882408⟩
16 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More