MOLECULAR DOCKING STRATEGY FOR MULTI-TARGET INHIBITOR DISCOVERY OF SELECTED PLANT CONSTITUENTS IN BAUHINIA ACUMINATA

Year 2022, , 144 - 159, 29.01.2022

Neelima Kudumula

https://doi.org/10.33483/jfpau.987023

Abstract

Objective: Traditional medicine is often considered to be a kind of complementary or alternative medicine (CAM) nowadays. Therefore, documenting and identifying the herbs that are effective in treating various diseases is vital for future disease control programs. This study aims to perform a molecular docking analysis of the thirteen plant components in Bauhinia acuminata against the target proteins in lung cancer (PDB IDs: 2ITY), breast cancer (1A52), diabetes (3L4U), obesity (IT02), inflammation (5COX) and corona viral infections (6VYO).

Material and Method: All the plant components used for the present study were retrieved from the plant Bauhinia acuminata and were evaluated for their biological activity results using molinspiration. Further in-silico docking analysis was performed using AutoDock Vina software and the binding interactions were visualized using Discovery studio program.

Result and Discussion: The docking scores and analysis of the interactions of the plant components with targets suggest that all the selected plant components showed excellent binding to the chosen targets when compared to that of the standard drugs. As a result of the docking process on 6 different targets, the selected plant components like Quercetin, Beta-sitosterol, and Rheagenine were observed to show good binding energy values against all the 5 targets except 6VYO as shown in (Table 9). These results can further pave the way for getting better insights in identifying and designing potential lead candidates. 

Keywords

AutoDock Vina, Bauhinia acuminata, discovery studio, molecular docking, plant components

Thanks

The authors are thankful to the Principal and Management of Sarojini Naidu Vanita Pharmacy Maha Vidyalaya, Osmania University, Hyderabad, India, for providing research facilities.

BAUHINIA ACUMINATA'DAKİ SEÇİLMİŞ FİTO BİLEŞENLERİN ÇOK HEDEFLİ İNHİBİTÖR KEŞFİ İÇİN MOLEKÜLER YERLEŞTİRME STRATEJİSİ

Abstract

Amaç: Günümüzde geleneksel tıp genellikle bir tür tamamlayıcı veya alternatif tıp (CAM) olarak kabul edilmektedir. Bu nedenle, çeşitli hastalıkların tedavisinde etkili olan bitkilerin belgelenmesi ve tanımlanması gelecekteki hastalık kontrol programları için hayati öneme sahiptir. Bu çalışma Bauhiniaacuminata'daki on üç bitki bileşeninin akciğer kanseri (PDB IDs: 2ITY), meme kanseri (1A52), diyabet (3L4U), obezite (IT02), inflamasyon (5COX) ve korona viral enfeksiyonlarındaki (6VYO) hedef proteinlere karşı moleküler kenetlenme analizini gerçekleştirmeyi amaçlamaktadır.

Gereç ve Yöntem: Bu çalışmada kullanılan tüm bitki bileşenleri Bauhiniaacuminata bitkisinden alınmış ve molinspirasyon kullanılarak biyolojik aktivite sonuçları açısından değerlendirilmiştir. Ayrıca AutoDockVına yazılımı kullanılarak siliko içi yerleştirme analizi yapıldı ve bağlanma etkileşimleri Discoverystudio programı kullanılarak görselleştirildi.

Sonuç ve Tartışma: Yerleştirme puanları ve bitki bileşenlerinin hedeflerle etkileşimlerinin analizi, seçilen tüm bitki bileşenlerinin standart ilaçlarınkine kıyasla seçilen hedeflere mükemmel bağlanma gösterdiğini göstermektedir. 6 Farklı hedefe kenetlenme işlemi sonucunda, Quercetin, Beta-sitosterol ve Rheagenin gibi seçilen bitki bileşenlerinin, gösterildiği gibi 6VYO hariç tüm 5 hedefe karşı iyi bağlanma enerjisi değerleri gösterdiği gözlenmiştir (Tablo 9). Bu sonuçlar potansiyel potansiyel adayları belirleme ve tasarlama konusunda daha iyi kavrayışlar elde etmenin önünü daha da açabilir.

Keywords

AutoDock Vina, Bauhinia acuminata, bitki bileşenleri, discovery studio, moleküler yerleştirme

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