In silico study reveals binding potential of rotenone at multiple sites of pulmonary surfactant proteins: A matter of concern

Current Research in Toxicology

Sumedha Roy¹  Moumita Dutta²  Salma Khatun²  Prem Rajak²  Achintya Kumar Pal³  Abhratanu Ganguly⁴  Anik Dutta⁵  Siddhartha Ghanty⁵  Sayanti Podder⁶  Moutushi Mandi⁷  Manas Paramanik⁷  Kanchana Das⁸  Saurabh Sarkar⁹ 

[1]Corresponding author.

[2]Department of Animal Science, Kazi Nazrul University, Asansol, West Bengal, India

[3]Department of Biomolecular Medicine, Faculty of Medicine and Health Sciences, Ghent University, Belgium

[4]Department of Zoology, Gushkara Mahavidyalaya, Gushkara, Purba Bardhaman, West Bengal, India

[5]Department of Zoology, The University of Burdwan, Purba Bardhaman, West Bengal, India

[6]Departments of Environmental and Occupational Health Sciences, University of Washington, Seattle, WA, USA

[7]Post Graduate Department of Zoology, A. B. N. Seal College, Cooch Behar, West Bengal, India

[8]Post Graduate Department of Zoology, Darjeeling Govt. College, Darjeeling, West Bengal, India

[9]Post Graduate Department of Zoology, Modern College of Arts, Science and Commerce, Ganeshkhind, Pune, Maharashtra, India

关键词: Rotenone;    Surfactant protein;    Lungs;    Carbohydrate recognition domain;    Molecular docking;   

DOI  :  

来源: DOAJ

【 摘 要 】

Rotenone is a broad-spectrum pesticide employed in various agricultural practices all over the world. Human beings are exposed to this chemical through oral, nasal, and dermal routes. Inhalation of rotenone exposes bio-molecular components of lungs to this chemical. Biophysical activity of lungs is precisely regulated by pulmonary surfactant to facilitate gaseous exchange. Surfactant proteins (SPs) are the fundamental components of pulmonary surfactant. SPs like SP-A and SP-D have antimicrobial activities providing a crucial first line of defense against infections in lungs whereas SP-B and SP-C are mainly involved in respiratory cycle and reduction of surface tension at air–water interface. In this study, molecular docking analysis using AutoDock Vina has been conducted to investigate binding potential of rotenone with the four SPs. Results indicate that, rotenone can bind with carbohydrate recognition domain (CRD) of SP-A, N-, and C- terminal peptide of SP-B, SP-C, and CRD of SP-D at multiples sites via several interaction mediators such as H bonds, C–H bonds, alkyl bonds, pi-pi stacked, Van der Waals interaction, and other. Such interactions of rotenone with SPs can disrupt biophysical and anti-microbial functions of SPs in lungs that may invite respiratory ailments and pathogenic infections.

【 授权许可】

Unknown