Bioinformatics analysis of photoexcited natural flavonoid glycosides as the inhibitors for oropharyngeal HPV oncoproteins

被引:2
作者
Pourhajibagher, Maryam [1 ]
Bahador, Abbas [2 ,3 ]
机构
[1] Univ Tehran Med Sci, Dent Res Inst, Dent Res Ctr, Tehran, Iran
[2] Univ Tehran Med Sci, Sch Med, Dept Microbiol, Tehran, Iran
[3] BioHlth Lab, Fellowship Clin Lab Sci, Tehran, Iran
关键词
HPV; Molecular docking; Virtual screening; ADMET properties; In silico; PHOTODYNAMIC THERAPY; HUMAN-PAPILLOMAVIRUS; NECK-CANCER; HEAD; PHOTOSENSITIZERS; KAEMPFEROL; IMPACT; MORIN;
D O I
10.1186/s13568-024-01684-6
中图分类号
Q81 [生物工程学(生物技术)]; Q93 [微生物学];
学科分类号
071005 ; 0836 ; 090102 ; 100705 ;
摘要
The presence of oropharyngeal human papillomavirus (HPV)-18 E6 and E7 oncoproteins is highly significant in the progression of oropharyngeal cancer. Natural flavonoid compounds have potential as photosensitizers for light-activated antimicrobial therapy against HPV-associated oropharyngeal cancer. This study evaluated five natural flavonoid glycosides including Fisetin, Kaempferol, Morin, Myricetin, and Quercetin as photosensitizers against HPV-18 E6 and E7 oncoproteins using computational methods. After obtaining the amino acid sequences of HPV-18 E6 and E7, various tools were used to predict and verify their properties. The PubChem database was then examined to identify potential natural flavonoid glycosides, followed by predictions of their drug-likeness and ADMET properties. Subsequently, molecular docking was conducted to enhance the screening accuracy and to gain insights into the interactions between the natural compounds and the active sites of HPV-18 E6 and E7 oncoproteins. The protein structures of E6 and E7 were predicted and validated to be reliable. The results of molecular docking demonstrated that Kaempferol exhibited the highest binding affinity to both E6 and E7. All compounds satisfied Lipinski's rules of drug-likeness, except Myricetin. They showed high absorption, distribution volume and similar ADMET profiles with no toxicity. In summary, natural flavonoid glycosides, especially Kaempferol, show potential as photosensitizers for antimicrobial photodynamic therapy against HPV-associated oropharyngeal cancer through inhibition of E6 and E7 oncoproteins. These findings provide insights into the development of novel therapeutic strategies based on antimicrobial photodynamic therapy.
引用
收藏
页数:22
相关论文
共 52 条
[1]   Antimicrobial Photodynamic Therapy in the Control of COVID-19 [J].
Almeida, Adelaide ;
Faustino, M. Amparo F. ;
Neves, Maria G. P. M. S. .
ANTIBIOTICS-BASEL, 2020, 9 (06) :1-10
[2]   Antiviral activities of flavonoids [J].
Badshah, Syed Lal ;
Faisal, Shah ;
Muhammad, Akhtar ;
Poulson, Benjamin Gabriel ;
Emwas, Abdul Hamid ;
Jaremko, Mariusz .
BIOMEDICINE & PHARMACOTHERAPY, 2021, 140
[3]   Morin: A Promising Natural Drug [J].
Caselli, Anna ;
Cirri, Paolo ;
Santi, Alice ;
Paoli, Paolo .
CURRENT MEDICINAL CHEMISTRY, 2016, 23 (08) :774-791
[4]   Synthesis and antibacterial and antiviral activities of myricetin derivatives containing a 1,2,4-triazole Schiff base [J].
Chen, Ying ;
Li, Pu ;
Su, Shijun ;
Chen, Mei ;
He, Jun ;
Liu, Liwei ;
He, Ming ;
Wang, Hua ;
Xue, Wei .
RSC ADVANCES, 2019, 9 (40) :23045-23052
[5]   Kaempferol and inflammation: From chemistry to medicine [J].
Devi, Kasi Pandima ;
Malar, Dicson Sheeja ;
Nabavi, Seyed Fazel ;
Sureda, Antoni ;
Xiao, Jianbo ;
Nabavi, Seyed Mohammad ;
Daglia, Maria .
PHARMACOLOGICAL RESEARCH, 2015, 99 :1-10
[6]   Quercetin and its derivates as antiviral potentials: A comprehensive review [J].
Di Petrillo, Amalia ;
Orru, Germano ;
Fais, Antonella ;
Fantini, Massimo C. .
PHYTOTHERAPY RESEARCH, 2022, 36 (01) :266-278
[7]   Bioinformatics analysis of HPV-68 E6 and E7 oncoproteins for designing a therapeutic epitope vaccine against HPV infection [J].
Dong, Di ;
Zhu, Yuejie ;
Aili, Zufeiya ;
Chen, Zhifang ;
Ding, Jianbing .
INFECTION GENETICS AND EVOLUTION, 2020, 81
[8]   Photobiomodulation and Antiviral Photodynamic Therapy in COVID-19 Management [J].
Fekrazad, Reza ;
Asefi, Sohrab ;
Pourhajibagher, Maryam ;
Vahdatinia, Farshid ;
Fekrazad, Sepehr ;
Bahador, Abbas ;
Abrahamse, Heidi ;
Hamblin, Michael R. .
CORONAVIRUS DISEASE - COVID-19, 2021, 1318 :517-547
[9]   Chemotherapy in the treatment of locally advanced head and neck cancer [J].
Forastiere, Arlene A. .
JOURNAL OF SURGICAL ONCOLOGY, 2008, 97 (08) :701-707
[10]   Probing the impact of quercetin-7-O-glucoside on influenza virus replication influence [J].
Gansukh, Enkhtaivan ;
Kazibwe, Zakayo ;
Pandurangan, Muthuraman ;
Judy, Gopal ;
Kim, Doo Hwan .
PHYTOMEDICINE, 2016, 23 (09) :958-967