Standart ilaçlarla karşılaştırıldığında NSCLC tedavisi için fitokonstitüentleri değerlendirmek amacıyla ağ farmakolojisi ve silico çalışmalarının entegrasyonu

Abstract

En yaygın akciğer kanseri türlerinden biri, yüksek ölüm oranı ve daha az uygulanabilir önleme seçeneği ile karakterize edilen küçük hücreli olmayan akciğer tümörleridir (KHDAK). Fitokonstitüentler, küçük hücreli olmayan akciğer kanseri (KHDAK) için geleneksel tedavilerden daha etkili ve daha az zararlı olabileceğinden, bu araştırmada keşfedilecek çok şey olmuştur. Belirli fitokonstitüentlerin etkinliğini, KHDAK'nin önlenmesinde kullanılan geleneksel kemoterapötik ilaçlarla karşılaştırmak amacıyla, bu çalışma ağ farmakolojisi ve bilgisayar içi teknikleri entegre etmektedir. Fitokonstitüentler ve KHDAK ile ilişkili hedefler arasında kapsamlı bir etkileşim ağı oluşturmak ve incelemek için ağ farmakolojisi kullanılmıştır. Fitokonstitüentlerin KHDAK etiyolojisinde rol oynayan temel yolları değiştirme kabiliyeti üzerine bir değerlendirme yapılmıştır. Tahmin yapmak için yapılan bilgisayar içi araştırmalar arasında moleküler yerleştirme ve dinamik simülasyonları da yer almıştır. Fitokonstitüentlerin önemli KHDAK hedeflerine bağlanma afinitesi ve stabilitesi. Bu sonuçların göreceli etkinliği, yaygın NSCLC ilaçlarıyla karşılaştırılarak değerlendirilmiştir. Bulgular, çeşitli fitokonstitüentlerin NSCLC ile ilişkili hedeflerle umut verici bir şekilde etkileşime girebileceğini ve mevcut ilaçlarla aynı düzeyde, hatta daha iyi terapötik avantajlar sağlayabileceğini, ancak daha az yan etkiye sahip olabileceğini göstermektedir. Bu entegre strateji, bitki bazlı moleküllerin küçük hücreli olmayan akciğer kanseri için olası tedaviler olarak tanımlanması ve optimize edilmesi için yararlı bir çerçeve sunarak, daha fazla deneysel doğrulama ve klinik uygulama olanağı sağlamaktadır.

Keywords

• Küçük Hücreli Olmayan Akciğer Kanseri
• Fitokonstitüentler
• moleküler yerleştirme
• ağ farmakolojisi
• insan hastalıkları

Supporting Institution

Sri Ramachandra Institute of Higher Education and Research (DU)

Ethical Statement

Araştırma hesaplamalı yöntemler ve bilgisayar ortamında analizler içerdiğinden, insan veya hayvan denekleri dahil edilmemiştir. Bu nedenle, bu çalışma için resmi etik onayı gerekmemiştir. Ancak, kullanılan tüm hesaplamalı ve veritabanı kaynaklarına, araştırma etik standartlarına uygun olarak, uygun izinlerle erişilmiştir.

Thanks

Yazarlar, kaynak ve teknik destek sağladıkları için Hindistan, Chennai'deki Sri Ramachandra Yükseköğretim ve Araştırma Enstitüsü'nün (DU) Farmakoloji Bölümü'ne teşekkürlerini sunarlar.

Integration of network pharmacology and in silico studies to evaluate phytoconstituents for NSCLC treatment compared to standard drug

Abstract

One of the most prevalent sorts of lung cancer is non-small cell lung tumors (NSCLC) that is characterized by a high mortality rate and fewer viable options for prevention. Since phytoconstituents represent a compelling avenue for identifying alternative NSCLC therapies, computational screening serves as a vital first step in their investigation. To establish a comparative baseline for natural products against modern targeted therapies, this study integrates network pharmacology and molecular docking to benchmark three structurally diverse phytoconstituents directly against Osimertinib in the context of NSCLC. To build and examine a thorough interaction network between phytoconstituents and NSCLC-related targets, network pharmacology was utilized. An evaluation was conducted on the phytoconstituents' ability to alter the key pathways implicated in the etiology of NSCLC. Molecular docking was among the in-silico research done to forecast. The phytoconstituents binding affinity and stability with important NSCLC targets. The relative effectiveness of these results was assessed by comparing them to those of common NSCLC medications. Findings predict that these phytoconstituents exhibit favorable binding affinities with NSCLC-related targets, computationally comparable to Osimertinib, alongside theoretically favorable ADMET profiles. These in silico results necessitate rigorous experimental validation. Further experimental validation and clinical applications are made possible by this integrated strategy, which offers a useful framework for the identification and optimization of plant-based molecules as possible treatments for non-small cell lung cancer.

Keywords

• Non-Small Cell Lung cancer
• phytoconstituents
• molecular docking
• Network Pharmacology
• human disease

Supporting Institution

Sri Ramachandra Institute of Higher Education and Research (DU)

Ethical Statement

As the research involves computational methods and in silico analyses, no human or animal subjects were involved. Therefore, formal ethical approval was not required for this study. However, all computational and database resources used were accessed with appropriate permissions, adhering to ethical standards in research.

Thanks

Authors thank the Department of Pharmacology, Sri Ramachandra Institute of Higher Education and Research (DU), Chennai India for providing resources and technical support.

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