این سایت در حال حاضر پشتیبانی نمی شود و امکان دارد داده های نشریات بروز نباشند
Iranian Journal of Biotechnology، جلد ۲۳، شماره ۴، صفحات ۱۰۲-۱۱۴
عنوان فارسی
چکیده فارسی مقاله
کلیدواژه‌های فارسی مقاله
عنوان انگلیسی Structure-Guided Discovery of Drug-like Compounds Targeting HPV16 E6 for Antiviral Therapy Development
چکیده انگلیسی مقاله Background: Human papillomavirus type 16 (HPV16) E6 oncoprotein is a key factor in the progression of cervical and other HPV-related cancers. Targeting E6 with small molecule inhibitors represents a promising strategy for the development of novel antiviral therapies.

Objective: This study aimed to discover and characterize small molecule compounds with high affinity and favorable drug-like properties for inhibiting HPV16 E6, using advanced computational approaches.

Methods: We integrated molecular dynamics simulations to capture the conformational flexibility of HPV16 E6 and employed structure-based virtual screening to identify potential inhibitors from a large chemical library. The binding stability and interaction patterns of selected compounds were evaluated through molecular docking, binding free energy calculations, and extended molecular dynamics simulations. In silico ADMET profiling was performed to assess the pharmacokinetic and toxicity properties of the top candidates.

Results: Nine lead compounds demonstrated stable binding to a key functional residue (CYS51) of HPV16 E6, with strong theoretical binding affinities confirmed by MM-GBSA calculations and molecular dynamics analysis. ADMET predictions indicated that most candidates possessed favorable pharmacokinetic profiles, although two compounds showed potential toxicity concerns.

Conclusion: Our findings provide a robust computational framework for the identification of drug-like small molecules targeting HPV16 E6, offering promising candidates for further development as antiviral agents against HPV-associated diseases. Experimental validation is warranted to confirm the inhibitory activity and therapeutic potential of these compounds.
کلیدواژه‌های انگلیسی مقاله HPV16 E6,small molecule inhibitors,Virtual screening,Molecular Dynamics,Drug discovery,Antiviral agents
نویسندگان مقاله Huifang Cong |
Department of Second Affiliated Hospital of Heilongjiang University of Chinese Medicine, Harbin 150001, China.

Jingying Shang |
Department of Heilongjiang University of Chinese Medicine, Harbin 150040, China.

Qifan Jiang |
Department of Qiqihar Center for Disease Control and Prevention, Qiqihar 161006, China.

Ting Liu |
Department of Heilongjiang University of Chinese Medicine, Harbin 150040, China.

نشانی اینترنتی https://www.ijbiotech.com/article_229897_5efacbca7f9815e483bf5ce413de7408.pdf
فایل مقاله فایلی برای مقاله ذخیره نشده است
کد مقاله (doi)
زبان مقاله منتشر شده en
موضوعات مقاله منتشر شده
نوع مقاله منتشر شده
برگشت به: صفحه اول پایگاه   |   نسخه مرتبط   |   نشریه مرتبط   |   فهرست نشریات