一二三四区视频,亚洲少妇熟女色,日本久热无码视频网,欧美国产日韩大尺度,亚洲a视频,久久少妇一区二区,日韩999无码视频,刺激久久久久久久,啊啊啊啊不要啊在线

ChemicalBook >> journal list >> Journal of Molecular Structure >>article
Journal of Molecular Structure

Journal of Molecular Structure

IF: 4
Download PDF

Structure-based drug design of multi-targeting inhibitors of human pathogen fungi

Published:5 September 2023 DOI: 10.1016/j.molstruc.2023.135693
Karina Mayumi Sakita , Franciele Abigail Vilugron Rodrigues-Vendramini , Terezinha Inez Estivalet Svidzinski , Maria Sueli Felipe , Bernard Maigret , Erika Seki Kioshima

Abstract

The development of multi-targeting inhibitors is proposed to improve the antifungal effect. In a single chemical entity it is possible to inhibit two different targets. Thioredoxin reductase and glutathione reductase belong to the two main systems responsible for the maintenance of cell homeostasis. Herein, we describe the discovery and selection of dual-inhibitors targeting thioredoxin reductase and glutathione reductase proteins of Aspergillus fumigatus. Both proteins were modeled and molecular dynamics were performed to obtain different conformational frames to ensemble docking. After the independent virtual screening of each protein, a ranking containing molecules selected for both proteins were generated. Fourteen molecules were tested in vitro against A. fumigatus, Fusarium oxysporum, Paracoccidioides brasiliensis, Candida albicans and Cryptococcus neoformans by broth microdilution assay. Octenidine (OCT) was the most promising molecule which exhibited MIC < 0.5?μg/mL for all fungi tested. The literature describes the action of OCT in the cell membrane of gram-negative bacteria. Thus, we assume that the mechanism in which OCT acts on fungal cells is an association of disrupting the cell membrane and also the dual-inhibition of thioredoxin reductase and glutathione reductase which implies the increase of ROS and further fungal cell death.

Substances (18)

Materials
Procduct Name CAS Molecular Formula Supplier Price
Cisatracurium besylate 96946-42-8 C53H72N2O12.2C6H5O3S 452 suppliers $18.00-$2760.45
Cisatracurium besylate 96946-42-8 C53H72N2O12.2C6H5O3S 452 suppliers $18.00-$2760.45
Cisatracurium besylate 96946-42-8 C53H72N2O12.2C6H5O3S 452 suppliers $18.00-$2760.45
Cisatracurium besylate 96946-42-8 C53H72N2O12.2C6H5O3S 452 suppliers $18.00-$2760.45
1,2-DIPALMITOYL-SN-GLYCERO-3-PHOSPHOCHOLINE 63-89-8 C40H80NO8P 344 suppliers $12.00-$2760.00
1,2-DIPALMITOYL-SN-GLYCERO-3-PHOSPHOCHOLINE 63-89-8 C40H80NO8P 344 suppliers $12.00-$2760.00
1,2-DIPALMITOYL-SN-GLYCERO-3-PHOSPHOCHOLINE 63-89-8 C40H80NO8P 344 suppliers $12.00-$2760.00
1,2-DIPALMITOYL-SN-GLYCERO-3-PHOSPHOCHOLINE 63-89-8 C40H80NO8P 344 suppliers $12.00-$2760.00
96946-42-8 96946-42-8 1 suppliers Inquiry
96946-42-8 96946-42-8 1 suppliers Inquiry

Similar articles

IF:5.3

Self-nanoemulsifying drug delivery systems of tamoxifen citrate: Design and optimization

International Journal of Pharmaceutics Yosra S.R. Elnaggar, Magda A. El-Massik,etc Published: 1 October 2009
IF:4.3

Escape from human immunodeficiency virus type 1 (HIV-1) entry inhibitors.

ACS Applied Electronic Materials Christopher J De Feo, Carol D Weiss,etc Published: 1 December 2012
IF:13.3

Dna-based Nanocomposites with secondary structure for precision treatment of tumor

Chemical Engineering Journal Xiangshu Cheng, Ping Zhou,etc Published: 23 November 2024
石狮市| 阳谷县| 乐昌市| 长寿区| 滨州市| 澄迈县| 上蔡县| 山阴县| 瑞安市| 资源县| 喀喇沁旗| 开原市| 英德市| 勃利县| 大冶市| 玛沁县| 佳木斯市| 枣庄市| 开原市| 鹿泉市| 马公市| 甘南县| 长春市| 克拉玛依市| 喀喇沁旗| 吉林市| 平凉市| 满洲里市| 观塘区| 古蔺县| 福州市| 巧家县| 宝兴县| 信阳市| 东丽区| 石首市| 夏河县| 罗江县| 阜康市| 天水市| 柳州市|