In-silico Study for African Plants with Possible Beta-Cell Regeneration Effect through Inhibition of DYRK1A
Journal Title: Open Access Journal of Pharmaceutical Research - Year 2022, Vol 6, Issue 3
Abstract
Background: The continuous destruction of normal insulin-producing pancreatic beta cells is a contributing factor in all common forms of diabetes, due to insufficient production of insulin, especially in type 1 diabetes. There are attempts to betacells transplantation, but the cost and availability of donors pose a great challenge to the process. Dual-Specificity Tyrosine Phosphorylation-Regulated Kinase A plays a crucial role in beta-cells destruction. Aims: Our research targets to identify plants for that can be utilized possible alternative approach of beta-cell replacement through a pharmacologically induced regeneration of new beta cells in-silico. Methods and Material: The 3D structure Dual-Specificity Tyrosine Phosphorylation-Regulated Kinase A and 6511 phytochemicals were obtained from Protein Databank and African Natural Products Database respectively. They were appropriately prepared for molecular docking simulations. Molecular docking simulations were implemented, after validation of docking protocols, in AutoDock-Vina®, using virtual screening scripts. Phytocompounds with good binding affinities for Dual-Specificity Tyrosine Phosphorylation-Regulated Kinase A were selected as frontrunners. The compounds were screened for toxicity and Lipinski’s rule confirmation using Datawarrior and then kinase inhibitory bioactivity prediction using Molinspiration. Results: Twelve phytocompounds were found to be predictably highly active in-silico against Dual-Specificity Tyrosine Phosphorylation-Regulated Kinase A, druglike based on Lipinski’s rule, non-mutagenic, non-tumorigenic, no reproductive effect and non-irritant, with high bioactivity prediction. Conclusions: In-silico active phytocompounds against Dual-Specificity Tyrosine Phosphorylation-Regulated Kinase A with their plant sources and physicochemical parameters were identified. Further studies will be carried out in-vitro and in-vivo in to validate the results of this study using plants containing the identified phytocompounds.
Authors and Affiliations
Ifedibalu Chukwu EIM*, Chikodili IM, Chikodi EC, Ibe CI and Chinenye NH
Keywords
Related Articles
- EP ID EP751841
- DOI 10.23880/oajpr-16000270
- Views 32
- Downloads 0
Advances in Anticancer & Marine Drug Research An Overview
Out of earth’s total surface area, more than 70% is covered with marine/salty water. World oldest, most revered & holy texts, the Vedas, term the Ocean as ‘Ratnakar’, or the bestower of immense riches. From times immemor...
Ending the Ebola Virus Scourge A Case for Natural Products
We investigated the binding affinities of antiviral of ethno medicinal origin to five Ebola viral proteins by in silico molecular docking simulations. One hundred and seventy three compounds were obtained from literature...
Fabrication and Evaluation of Non-Medicated Jellies of Carrot, Beetroot and Papaya
The current study is conducted for processing of jelly from carrot, beet root and papaya juices at different stages of extraction. Sensory attributes and storage studies of the jellies were also evaluated. The fresh and...
Cannabinoid Receptor CB2 Subtype: A Novel Pharmacological Target in Cancer and Neurodegenerative Diseases
CB2 receptor (CB2R) is one of the canonical cannabinoid receptor belonging to endocannabinoid system (ECS). It was cloned for the first time in 1993 from the human leukemia cell line HL-60, and it is part of the G-protei...
Investigation of Phytochemical Profile and Combine Synergistic Anti-Diarrheal Potential of Peperomia Pellucida Aerial Part and Cyprus Esculentus Root Extracts
Peperomia pellucida and Cyperus esculentuslocally found plant used for anti-diarrhoeal activity using standard animal model. The aerial parts of Peperomia pellucidaand Cyperus esculentuswere collected from Trikaripur for...