Possible inhibitory effects of hoslundal, hoslundin and hoslunddiol on human lactate dehydrogenases: a bioinformatics proof

Author:

BİLGİN Yagmur1ORCID,YALNIZOĞLU Yasir1,ÇAVAŞ Levent1

Affiliation:

1. DOKUZ EYLUL UNIVERSITY

Abstract

The development of anti-malarial drugs is of great importance due to the detrimental effects of this disease all around the world. In recent years, bioinformatics tools provide considerable contributions to develop new small molecules which have important bioactivities against many bio-targets. However, biases in the methodologies or aims of the studies in which in silico tools are used may reveal problematic cases. Hoslundal, hoslundin, and hoslunddiol were proposed by Shadrack et al. (2016) to inhibit Plasmodium falciparum lactate dehydrogenase (Pf-LDH) to fight malaria. But these molecules may have potential to inhibit mammalian LDHs. To investigate whether these molecules have inhibitions on mammalian LDHs or not, we studied a comprehensive and comparative molecular docking studies as described in the present paper. According to the results, the vina scores of hoslundal without NADH for Pf-LDH, HM-LDH, HH-LDH were found as -7.5, -7.6 and -8.2 kJ/mol, respectively. Moreover, multiple sequence alignment analysis reveals high similarities among sequences. In the light of molecular studies, hoslundal were found to be connected to Pf-LDH, HM-LDH, HH-LDH (31, 26, 34), (2, -7, 154), (11, 41, 54), respectively. In conclusion, novel small molecules which are developed via in silico tools could show excellent activities against bio-targets of the pathogenic microorganisms. However, it should not be forgotten that active site of the enzymes is conserved, therefore, after a possible proposal of small molecule, its molecular docking and also Swiss-ADME studies should be necessarily carried out.

Publisher

Muhammet Dogan

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