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Prediction of quantitative structure-activity relationship between kelulut honey and type 1 diabetes / Al Mira Binti Abdullah

By:

Al Mira Binti Abdullah, , [author.]

Material type: Text

text

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unmediated

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volume

ISBN:

THE0010767 (Local)

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Dissertation note: Final Year Report (Bachelor of Manufacturing Engineering Technology (Pharmaceutical) with Hons.) -- Universiti Malaysia Pahang Al-Sultan Abdullah - 2025 Abstract: An ethical alternatives and ways to discover drugs and its bioavailability that is cost and time efficient are emerging using in silico studies. This study aims to investigate the binding affinity of target protein and compounds along with building predictive model and obtain best features of molecular structure to discover Kelulut honey compounds potential for Type 1 Diabetes treatment. PyRx platform is utilized for studying the binding affinity value of Kelulut honey compounds and FasL as target protein. Upon knowing compounds with highest binding affinity value, predictive model using Machine Learning algorithms is built using KNIMES Analytic Platform. Biological activity data of compounds for training set are obtained from ChEMBL using SQLite interface to ensure model built can understand the relationship of biological activity value and molecule characteristic to predict new value of biological activity for new unseen compounds which in this study will be Kelulut Honey compounds. Results has demonstrated 23-epi-26 Deoxyactein compound has the highest binding affinity value which is -8.0kcal/mol and has exhibited molecular bonds such as hydrogen bond and hydrophobic bond. 23-epi-26 Deoxyactein also has anti-inflammatory properties which will inhibit excess nitric oxide in cell which cause cell inflammation. Two model are built to compare different biological activity data which is IC50 and Ki and both model has shown to be a good model with R value of 0.842 and 0.837, respectively. From this model, most influential descriptors are also discovered which are Molecular Quantum Numbers, 1st Surface Area Polarizability, Number of Rotatable Bonds, and few others. Arnicolide C, Arnicolide D, Dictamnol, Nabilone and Capnoidine have shown to have most potential for Type 1 Diabetes treatment as it have antioxidant and anti-inflammatory properties which will reduce beta cell death and protect insulin production.This study has underscores Kelulut honey compounds which have most potential in reducing beta cell death in Type 1 Diabetes and for treatment.

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Holdings
Item type	Current library	Call number	Status	Date due	Barcode
Final Year Report	UMPLIB GAMBANG	FTKKP .A46 2025 r Bc. (Browse shelf(Opens below))	Not for loan		T000004361

Faculty of Chemical and Process Engineering Technology

Final Year Report (Bachelor of Manufacturing Engineering Technology (Pharmaceutical) with Hons.) -- Universiti Malaysia Pahang Al-Sultan Abdullah - 2025

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An ethical alternatives and ways to discover drugs and its bioavailability that is cost and time efficient are emerging using in silico studies. This study aims to investigate the binding affinity of target protein and compounds along with building predictive model and obtain best features of molecular structure to discover Kelulut honey compounds potential for Type 1 Diabetes treatment. PyRx platform is utilized for studying the binding affinity value of Kelulut honey compounds and FasL as target protein. Upon knowing compounds with highest binding affinity value, predictive model using Machine Learning algorithms is built using KNIMES Analytic Platform. Biological activity data of compounds for training set are obtained from ChEMBL using SQLite interface to ensure model built can understand the relationship of biological activity value and molecule characteristic to predict new value of biological activity for new unseen compounds which in this study will be Kelulut Honey compounds. Results has demonstrated 23-epi-26 Deoxyactein compound has the highest binding affinity value which is -8.0kcal/mol and has exhibited molecular bonds such as hydrogen bond and hydrophobic bond. 23-epi-26 Deoxyactein also has anti-inflammatory properties which will inhibit excess nitric oxide in cell which cause cell inflammation. Two model are built to compare different biological activity data which is IC50 and Ki and both model has shown to be a good model with R value of 0.842 and 0.837, respectively. From this model, most influential descriptors are also discovered which are Molecular Quantum Numbers, 1st Surface Area Polarizability, Number of Rotatable Bonds, and few others. Arnicolide C, Arnicolide D, Dictamnol, Nabilone and Capnoidine have shown to have most potential for Type 1 Diabetes treatment as it have antioxidant and anti-inflammatory properties which will reduce beta cell death and protect insulin production.This study has underscores Kelulut honey compounds which have most potential in reducing beta cell death in Type 1 Diabetes and for treatment.