In-Silico Investigation on the Inhibitory Effect of Compounds from Essential Oils of Boesenbergia rotunda on Sortase-A of Streptococcus mutans

被引：0

作者：

Pham, Ngoc N. H. ^{[1
]}

Hieu, Tran Trung ^{[1
]}

Chakole, Rita Dadarao ^{[2
]}

Borah, Sudarshana ^{[3
]}

Gaikwad, Nikita ^{[4
]}

Bonde, Shailejkumar ^{[5
]}

Sharma, Devesh ^{[6
]}

Harak, Shilpa Sudhakar ^{[7
]}

Deokar, Savita Shrikant ^{[8
]}

Ingole, Kiran Ashok ^{[9
]}

Mohany, Mohamed ^{[10
]}

Ali, Nemat ^{[10
]}

Mukerjee, Nobendu ^{[11
,12
]}

Ghosh, Arabinda ^{[13
]}

Sharma, Rohit ^{[14
]}

机构：

[1] Univ Sci, Dept Genet, Fac Biol & Biotechnol, VNU HCM, Ho Chi Minh City, Vietnam

[2] Govt Coll Pharm, Satara, Maharashtra, India

[3] Univ Sci & Technol Meghalaya, Dept Pharmacognosy Coll, Technocity, Meghalaya, India

[4] PES Modern Coll Pharm, Dept Pharmaceut, Pune, India

[5] Univ Mumbai, Govindrao Nikam Coll Pharm Sawarde, Dept Pharmacognosy, Mumbai, India

[6] Natl JALMA Inst Leprosy & Other Mycobacterial Dis, ICMR, Dept Biochem, Agra, UP, India

[7] GES Sir Dr M S Gosavi Coll Pharmaceut Educ & Res, Dept Pharmaceut Chem, Nasik, Maharastra, India

[8] PESs Modern Coll Pharm, Dept Pharmacol, Pune, Maharashtra, India

[9] Dr Babasaheb Ambedkar Technol Univ, Dept Pharmaceut Chem, Lonere Raigad, India

[10] King Saud Univ, Coll Pharm, Dept Pharmacol & Toxicol, POB 2457, Riyadh 11451, Saudi Arabia

[11] West Bengal State Univ, Dept Microbiol, Kolkata 700126, West Bengal, India

[12] Novel Global Community Educ Fdn, Dept Hlth Sci, Hebersham, NSW, Australia

[13] Tripura Univ, Dept Mol Biol & Bioinformat, Suryamaninagar 799022, Tripura, India

[14] Banaras Hindu Univ, Inst Med Sci, Fac Ayurveda, Dept Rasa Shastra & Bhaishajya Kalpana, Varanasi, India

来源：

SOUTH AFRICAN JOURNAL OF BOTANY | 2024年 / 169卷

关键词：

Tooth decay; molecular dynamics; molecular docking; potential inhibitors; sortase A; Streptococcus mutans; Boesenbergia rotunda; phytochemicals; CELL-WALL; IDENTIFICATION; TRANSPEPTIDASE;

D O I：

10.1016/j.sajb.2024.04.001

中图分类号：

Q94 [植物学];

学科分类号：

071001 ;

摘要：

Streptococcus mutans (S. mutans), a bacterium involved in tooth decay, utilizes the enzyme sortase-A (Srt-A) to anchor surface proteins and form biofilms, aiding in its adhesion to tooth surfaces. However, the emergence of resistance to existing inhibitors necessitates the search for novel treatment options. This study employed virtual screening methods to identify potential inhibitors, focusing on compounds derived from the essential oils of Boesenbergia rotunda.Gas chromatography with mass spectroscopy (GC-MS) identified 18 compounds and out of them, identified top five compounds with the lowest docking scores. Simulations based on molecular dynamics (MD) were then executed for investigating the extent of stability shown by the resulting complexes. Furthermore, the compound's pharmacological properties were evaluated using absorption, distribution, metabolism, excretion, and toxicity (ADMET) analysis. Findings unveiled a multitude of compounds, including Nerol, (1E)-[(2,4-Dinitrophenyl) (phenyl)methylene] hydrazine, and Chloromethyl 2-chlorodecanoate, which demonstrated favorable affinities, appropriate pharmacokinetic parameters, and the ability to form hydrogen bonds with Cys205, thus making them potential inhibitors to disrupt the catalytic activity of SrtA. Notably, Hemanthidine exhibited a high binding affinity of -9.22 kcal/mol, and found better than standard curcumin -5.62 kcal/mol. Moreover, its carbonyl group may play a crucial role in impeding biofilm formation. These promising results provide a basis for further research in developing effective treatments for bacterial infections, specifically targeting tooth decay. (c) 2024 SAAB. Published by Elsevier B.V. All rights reserved.

引用

页码：515 / 524

页数：10