MOLECULAR DOCKING STUDY AS THERAPEUTIC APPROACH FOR  TARGETING CHOLECYSTOKININ IN PANCREATIC CANCER

Oktavian  Arya Putra; Tesia Aisyah Rahmania; Editha Renesteen

doi:10.22159/ijap.2024v16i5.51027

Authors

Oktavian Arya Putra Faculty Of Military Pharmacy, Indonesia Defense University, IPSC Sentul Area, Sukahati, Citereup, Bogor, West Java 16810
Tesia Aisyah Rahmania Faculty Of Military Pharmacy, Indonesia Defense University, IPSC Sentul Area, Sukahati, Citereup, Bogor, West Java 16810, Indonesia https://orcid.org/0000-0002-7134-9547
Editha Renesteen Faculty Of Military Pharmacy, Indonesia Defense University, IPSC Sentul Area, Sukahati, Citereup, Bogor, West Java 16810

DOI:

https://doi.org/10.22159/ijap.2024v16i5.51027

Keywords:

pancreatic cancer, cholecystokinin, molecular docking, in silico, 7F8U, barberine

Abstract

Introduction: The seventh most frequent cancer in the world, according to estimates, is pancreatic cancer. Cholecystokinin is a receptor that plays a role as tumor cell proliferation and metastasis. A computational method, docking, samples the structure of tiny molecules incorporated into protein bonds. The benefit of molecular docking is that it allows us to characterize the binding interactions of molecules with the target protein and illustrate fundamental biochemical processes at the atomic level between the targeted compounds and proteins. Objective: This study aims to find a potential ligand that has the most effective and representative interaction with cancer receptors becoming a new therapeutic effect. Materials & Methods: We carried out an in silico study by docking candidate ligands with the Cholecystokinin receptor using the MOE 2015 V.10 application. The selected ligands come from natural ingredients such as curcumin, resveratrol, berberine, baicalein, dioscin, wogonin, and piperine. Result & Discussion: 6 compounds were selected for docking as candidates to determine whether they have interactions with Cholecystokinin receptors. Based on the docking results, berberine is the compound with the lowest Gibbs energy, namely -15.5033 joules/kg.mol and is one of the strongest. Occurs due to several interactions with receptors such as side chain donors for Methionine A121 and B121, asparagine A333 and B333 with amine groups and nitrogen atoms, and Arginine A336 and B336 with negative oxygen atoms. Conclusion : Berberine which is a natural alkaloid, is suitable for devazepide which is a positive control for ligand interactions when tethered to the cholecystokinin receptor. This finding could be a potential new drug for pancreatic cancer. However, further studies, such as in vitro, in vivo, and clinical trials need to be conducted for ordering activity, safety, and safety of new drugs.

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