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ABSTRACT: Objective
Despite extensive research on periodontitis and rheumatoid arthritis, the underlying molecular connectivity between these condition remains largely unknown. This research aimed to integrate periodontitis and rheumatoid arthritis gene expression profiles to identify interconnecting genes and focus to develop a common lead molecule against these inflammatory conditions.Materials and methods
Differentially expressed genes (DEGs) of periodontitis and rheumatoid arthritis were identified from the datasets retrieved from the Gene Expression Omnibus database. The network was constructed by merging DEGs, and the interconnecting genes were identified and ranked using GeneMANIA. For the selected top ranked gene, the potential inhibitor was searched using FINDSITEcomb2.0. Subsequently, the molecular docking and molecular dynamics were performed to determine the binding efficiency and protein-ligand complex stability, respectively.Results
From the network analysis, IFN-induced protein 44-like (IFI44L) was identified as a top ranked gene involved in most of the immunological pathway. With further virtual screening of 6507 molecules, vemurafenib was identified to be the best fit against the IFI44L target. The binding energy and stability of IFI44L with vemurafenib were investigated using molecular docking and molecular dynamics simulation. Docking results show binding energy of -7.7 Kcal/mol, and the simulation results show stability till 100 ns.Conclusions
The identified IFI44L may represent a common drug target for periodontitis and rheumatoid arthritis. Vemurafenib could be a potent anti-inflammatory drug for both diseases.
SUBMITTER: Yadalam PK
PROVIDER: S-EPMC9104995 | biostudies-literature | 2022 Apr
REPOSITORIES: biostudies-literature
Yadalam Pradeep Kumar PK Sivasankari Thilagar T Rengaraj Santhiya S Mugri Maryam H MH Sayed Mohammed M Khan Samar Saeed SS Kamil Mona Awad MA Bhandi Shilpa S Raj A Thirumal AT Patil Shankargouda S Heboyan Artak A
Molecules (Basel, Switzerland) 20220425 9
<h4>Objective</h4>Despite extensive research on periodontitis and rheumatoid arthritis, the underlying molecular connectivity between these condition remains largely unknown. This research aimed to integrate periodontitis and rheumatoid arthritis gene expression profiles to identify interconnecting genes and focus to develop a common lead molecule against these inflammatory conditions.<h4>Materials and methods</h4>Differentially expressed genes (DEGs) of periodontitis and rheumatoid arthritis we ...[more]