Fruit Bromelain-Derived Peptide Potentially Restrains the Attachment of SARS-CoV-2 Variants to hACE2: A Pharmacoinformatics Approach

被引：21

作者：

Tallei, Trina Ekawati ^{[1
,2
]}

Fatimawali ^{[2
,3
]}

Adam, Ahmad Akroman ^{[4
]}

Elseehy, Mona M. ^{[5
]}

El-Shehawi, Ahmed M. ^{[6
]}

Mahmoud, Eman A. ^{[7
]}

Tania, Adinda Dwi ^{[3
]}

Niode, Nurdjannah Jane ^{[2
,8
]}

Kusumawaty, Diah ^{[9
]}

Rahimah, Souvia ^{[10
]}

Effendi, Yunus ^{[11
]}

Idroes, Rinaldi ^{[12
]}

Celik, Ismail ^{[13
]}

Hossain, Md. Jamal ^{[14
]}

Bin Emran, Talha ^{[15
]}

机构：

[1] Sam Ratulangi Univ, Fac Math & Nat Sci, Dept Biol, Manado 95115, Indonesia

[2] Sam Ratulangi Univ, Univ Ctr Excellence Biotechnol & Conservat Wallac, Inst Res & Community Serv, Manado 95115, Indonesia

[3] Sam Ratulangi Univ, Fac Math & Nat Sci, Pharm Study Program, Manado 95115, Indonesia

[4] Sam Ratulangi Univ, Fac Med, Dent Study Program, Manado 95115, Indonesia

[5] Univ Alexandria, Fac Agr, Dept Genet, Alexandria 21545, Egypt

[6] Taif Univ, Coll Sci, Dept Biotechnol, POB 11099, At Taif 21944, Saudi Arabia

[7] Damietta Univ, Fac Agr, Dept Food Ind, Dumyat 34511, Egypt

[8] Univ Sam Ratulangi, RD Kandou Hosp, Fac Med, Dept Dermatol & Venereol, Manado 95163, Indonesia

[9] Univ Pendidikan Indonesia, Fac Math & Nat Sci Educ, Dept Biol, Bandung 40154, Indonesia

[10] Univ Padjadjaran, Fac Agroind Technol, Food Technol Study Program, Dept Food Ind Technol, Jatinangor 45363, Indonesia

[11] Al Azhar Indonesia Univ, Fac Sci & Technol, Dept Biol, Jakarta 12110, Indonesia

[12] Univ Syiah Kuala, Fac Math & Nat Sci, Dept Pharm, Banda Aceh 23111, Indonesia

[13] Erciyes Univ, Fac Pharm, Dept Pharmaceut Chem, TR-38039 Kayseri, Turkey

[14] State Univ Bangladesh, Dept Pharm, 77 Satmasjid Rd, Dhaka 1205, Bangladesh

[15] BGC Trust Univ Bangladesh, Dept Pharm, Chittagong 4381, Bangladesh

来源：

MOLECULES | 2022年 / 27卷 / 01期

关键词：

bromelain; peptide; SARS-CoV-2; variants; in silico; receptor-binding domain; RBD mutation; COVID-19; molecular dynamics simulation; peptide-protein interaction; ANTIMICROBIAL PEPTIDES; MAIN PROTEASE; WEB SERVER; INHIBITORS; DESIGN; PREDICTION; PROTEINS; DOCKING;

D O I：

10.3390/molecules27010260

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Before entering the cell, the SARS-CoV-2 spike glycoprotein receptor-binding domain (RBD) binds to the human angiotensin-converting enzyme 2 (hACE2) receptor. Hence, this RBD is a critical target for the development of antiviral agents. Recent studies have discovered that SARS-CoV-2 variants with mutations in the RBD have spread globally. The purpose of this in silico study was to determine the potential of a fruit bromelain-derived peptide. DYGAVNEVK. to inhibit the entry of various SARS-CoV-2 variants into human cells by targeting the hACE binding site within the RBD. Molecular docking analysis revealed that DYGAVNEVK interacts with several critical RBD binding residues responsible for the adhesion of the RBD to hACE2. Moreover, 100 ns MD simulations revealed stable interactions between DYGAVNEVK and RBD variants derived from the trajectory of root-mean-square deviation (RMSD), radius of gyration (Rg), and root-mean-square fluctuation (RMSF) analysis, as well as free binding energy calculations. Overall, our computational results indicate that DYGAVNEVK warrants further investigation as a candidate for preventing SARS-CoV-2 due to its interaction with the RBD of SARS-CoV-2 variants.

引用

页数：23

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