Triple in silico targeting of IMPDH enzyme and RNA-dependent RNA polymerase of both SARS-CoV-2 and Rhizopus oryzae

被引：0

作者：

Hassan, Abdel-moniem S. ^{[1
]}

Elfiky, Abdo A. ^{[2
]}

Elgohary, Alaa M. ^{[2
]}

机构：

[1] Fayoum Univ, Fac Agr, Biochem Dept, Al Fayyum, Egypt

[2] Cairo Univ, Fac Sci, Biophys Dept, Giza 12613, Egypt

来源：

FUTURE MICROBIOLOGY | 2024年 / 19卷 / 01期

关键词：

computational drug design; IMPDH; mucormycosis; nucleotide inhibitors; RdRp; SARS-CoV-2; INOSINE MONOPHOSPHATE DEHYDROGENASE; SOFOSBUVIR; MUCORMYCOSIS; INHIBITORS; DOCKING;

D O I：

10.2217/fmb-2023-0103

中图分类号：

Q93 [微生物学];

学科分类号：

071005 ; 100705 ;

摘要：

Aim: Mucormycosis has been associated with SARS-CoV-2 infections during the last year. The aim of this study was to triple-hit viral and fungal RNA-dependent RNA polymerases (RdRps) and human inosine monophosphate dehydrogenase (IMPDH). Materials & methods: Molecular docking and molecular dynamics simulation were used to test nucleotide inhibitors (NIs) against the RdRps of SARS-CoV-2 and Rhizopus oryzae RdRp. These same inhibitors targeted IMPDH. Results: Four NIs revealed a comparable binding affinity to the two drugs, remdesivir and sofosbuvir. Binding energies were calculated using the most abundant conformations of the RdRps after 100-ns molecular dynamics simulation. Conclusion: We suggest the triple-inhibition potential of four NIs against pathogenic RdRps and IMPDH, which is worth experimental validation. [GRAPHICS]

引用

页码：9 / 19

页数：11

共 43 条

[1] Genetically engineered (modified) crops (Bacillus thuringiensis crops) and the world controversy on their safety [J].

Abbas, Mohamed Samir Tawfik .

EGYPTIAN JOURNAL OF BIOLOGICAL PEST CONTROL, 2018, 28 :1-12

[2] Exploration of natural compounds against the human mpox virus DNA-dependent RNA polymerase in silico [J].

Abduljalil, Jameel M. ;

Elfiky, Abdo A. ;

Elgohary, Alaa M. .

JOURNAL OF INFECTION AND PUBLIC HEALTH, 2023, 16 (07) :996-1003

[3] Caffeic acid derivatives (CAFDs) as inhibitors of SARS-CoV-2: CAFDs-based functional foods as a potential alternative approach to combat COVID-19 [J].

Adem, Sevki ;

Eyupoglu, Volkan ;

Sarfraz, Iqra ;

Rasul, Azhar ;

Zahoor, Ameer Fawad ;

Ali, Muhammad ;

Abdalla, Mohnad ;

Ibrahim, Ibrahim M. ;

Elfiky, Abdo A. .

PHYTOMEDICINE, 2021, 85

[4] Type 2 Diabetes Mellitus: A Review of Multi-Target Drugs [J].

Artasensi, Angelica ;

Pedretti, Alessandro ;

Vistoli, Giulio ;

Fumagalli, Laura .

MOLECULES, 2020, 25 (08)

[5]

Beigel JH, 2020, NEW ENGL J MED, V383, P1813, DOI [10.1056/NEJMoa2007764, 10.1056/NEJMc2022236]

[6] SWISS-MODEL: modelling protein tertiary and quaternary structure using evolutionary information [J].

Biasini, Marco ;

Bienert, Stefan ;

Waterhouse, Andrew ;

Arnold, Konstantin ;

Studer, Gabriel ;

Schmidt, Tobias ;

Kiefer, Florian ;

Cassarino, Tiziano Gallo ;

Bertoni, Martino ;

Bordoli, Lorenza ;

Schwede, Torsten .

NUCLEIC ACIDS RESEARCH, 2014, 42 (W1) :W252-W258

[7] IMPDH dysregulation in disease: a mini review [J].

Burrell, Anika L. ;

Kollman, Justin M. .

BIOCHEMICAL SOCIETY TRANSACTIONS, 2022, 50 (01) :71-82

[8] Triazole-Linked Inhibitors of Inosine Monophosphate Dehydrogenase from Human and Mycobacterium tuberculosis [J].

Chen, Liqiang ;

Wilson, Daniel J. ;

Xu, Yanli ;

Aldrich, Courtney C. ;

Felczak, Krzysztof ;

Sham, Yuk Y. ;

Pankiewicz, Krzysztof W. .

JOURNAL OF MEDICINAL CHEMISTRY, 2010, 53 (12) :4768-4778

[9] Yellow fever virus is susceptible to sofosbuvir both in vitro and in vivo [J].

de Freitas, Caroline S. ;

Higa, Luiza M. ;

Sacramento, Carolina Q. ;

Ferreira, Andre C. ;

Reis, Patricia A. ;

Delvecchio, Rodrigo ;

Monteiro, Fabio L. ;

Barbosa-Lima, Giselle ;

Westgarth, Harrison James ;

Vieira, Yasmine Rangel ;

Mattos, Mayara ;

Rocha, Natasha ;

Boas Hoelz, Lucas Villas ;

Paes Leme, Rennan Papaleo ;

Bastos, Monica M. ;

Rodrigues, Gisele Olinto L. ;

Lopes, Carla Elizabeth M. ;

Queiroz-Junior, Celso Martins ;

Lima, Cristiano X. ;

Costa, Vivian V. ;

Teixeira, Mauro M. ;

Bozza, Fernando A. ;

Bozza, Patricia T. ;

Boechat, Nubia ;

Tanuri, Amilcar ;

Souza, Thiago Moreno L. .

PLOS NEGLECTED TROPICAL DISEASES, 2019, 13 (01)

[10] Dual targeting of RdRps of SARS-CoV-2 and the mucormycosis-causing fungus: an in silico perspective [J].

Elfiky, Abdo A. .

FUTURE MICROBIOLOGY, 2022, 17 (10) :755-762

← 1 2 3 4 5 →