Marefe Bayani Balagtas. 4 0
Pharmacophore modeling and molecular docking studies on eleusine indica against type 2 diabetes mellitus targets / 6 6 Marefe Bayani Balagtas. - - - 53 pp. 28 cm. - - - - - . - . - 0 . - . - 0 .
Thesis: (Bachelor of Science in Chemistry) - Pamantasan ng Lungsod ng Maynila, 2022.
5
ABSTRACT: The current study intends to establish a link between pharmacological claims and bioactive elements present Eleusine indica against Insulin Receptor Tyrosine Kinase targets for diabetes by molecular docking and to construct a pharmacophore model for the protein-ligand complex. The method of molecular docking entails investigating several bonding modes and interactions of a given ligand with active sites of the target receptor's protein Insulin Receptor Tyrosine Kinase. From the results of docking score values on receptor for antidiabetic activity, it is observed that constituents, namely, schaftoside, vitexin and isoschaftoside, showed the best docking results with the receptor, LigandScout was then used to create a pharmacophore model for the active target. LigandScout revealed that in schaftoside, which obtained the highest binding affinity, acquire 2 hydrogen bond donors pointing towards Met 1079 and Tyr 10 are needed for the formation of H-bonding with ligand with the receptor and are major requirement of the pharmacophore generated. The docking studies have provided new insights into the discovery of improved Insulin Receptor Tyrosine Kinase activators for the treatment of diabetes.
5
2 = =
2
2 --0------
6 --0-- 2 --------
0 2 --
--20------
--------20--
--------20--
----2
/ 2
/ 2
/
/
Pharmacophore modeling and molecular docking studies on eleusine indica against type 2 diabetes mellitus targets / 6 6 Marefe Bayani Balagtas. - - - 53 pp. 28 cm. - - - - - . - . - 0 . - . - 0 .
Thesis: (Bachelor of Science in Chemistry) - Pamantasan ng Lungsod ng Maynila, 2022.
5
ABSTRACT: The current study intends to establish a link between pharmacological claims and bioactive elements present Eleusine indica against Insulin Receptor Tyrosine Kinase targets for diabetes by molecular docking and to construct a pharmacophore model for the protein-ligand complex. The method of molecular docking entails investigating several bonding modes and interactions of a given ligand with active sites of the target receptor's protein Insulin Receptor Tyrosine Kinase. From the results of docking score values on receptor for antidiabetic activity, it is observed that constituents, namely, schaftoside, vitexin and isoschaftoside, showed the best docking results with the receptor, LigandScout was then used to create a pharmacophore model for the active target. LigandScout revealed that in schaftoside, which obtained the highest binding affinity, acquire 2 hydrogen bond donors pointing towards Met 1079 and Tyr 10 are needed for the formation of H-bonding with ligand with the receptor and are major requirement of the pharmacophore generated. The docking studies have provided new insights into the discovery of improved Insulin Receptor Tyrosine Kinase activators for the treatment of diabetes.
5
2 = =
2
2 --0------
6 --0-- 2 --------
0 2 --
--20------
--------20--
--------20--
----2
/ 2
/ 2
/
/