Steered Molecular Dynamics Simulations Study on FABP4 Inhibitors

Author:

Tomarchio Rosario1,Patamia Vincenzo1ORCID,Zagni Chiara1ORCID,Crocetti Letizia2ORCID,Cilibrizzi Agostino34ORCID,Floresta Giuseppe1ORCID,Rescifina Antonio1ORCID

Affiliation:

1. Department of Drug and Health Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, Italy

2. Department Neurofarba, Pharmaceutical and Nutraceutical Section, via Ugo Schiff 6, 50019 Sesto Fiorentino, Italy

3. Institute of Pharmaceutical Science, King’s College London, Stamford Street, London SE1 9NH, UK

4. Centre for Therapeutic Innovation, University of Bath, Bath BA2 7AY, UK

Abstract

Ordinary small molecule de novo drug design is time-consuming and expensive. Recently, computational tools were employed and proved their efficacy in accelerating the overall drug design process. Molecular dynamics (MD) simulations and a derivative of MD, steered molecular dynamics (SMD), turned out to be promising rational drug design tools. In this paper, we report the first application of SMD to evaluate the binding properties of small molecules toward FABP4, considering our recent interest in inhibiting fatty acid binding protein 4 (FABP4). FABP4 inhibitors (FABP4is) are small molecules of therapeutic interest, and ongoing clinical studies indicate that they are promising for treating cancer and other diseases such as metabolic syndrome and diabetes.

Publisher

MDPI AG

Subject

Chemistry (miscellaneous),Analytical Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Molecular Medicine,Drug Discovery,Pharmaceutical Science

Reference71 articles.

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号  京ICP备18003416号-3