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AuthorImran, Maheen
AuthorNasir, Muhammad Hassan
AuthorAttique, Syed Awais
AuthorBaig, Atif Amin
AuthorAin, Qurat Ul
AuthorUsman, Muhammad
AuthorMunir, Muzna
AuthorRathore, Hassaan Anwer
Available date2022-10-26T16:49:33Z
Publication Date2022
Publication NameCellular Microbiology
Identifierhttp://dx.doi.org/10.1155/2022/7360782
CitationMaheen Imran, Muhammad Hassan Nasir, Syed Awais Attique, Atif Amin Baig, Qurat Ul Ain, Muhammad Usman, Muzna Munir, Hassaan Anwer Rathore, "Molecular Modeling Guided Drug Designing for the Therapeutic Treatment of Rheumatoid Arthritis", Cellular Microbiology, vol. 2022, Article ID 7360782, 13 pages, 2022. https://doi.org/10.1155/2022/7360782
ISBN1-13
ISSN1462-5814
URIhttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85137858811&origin=inward
URIhttp://hdl.handle.net/10576/35471
AbstractRheumatoid arthritis (RA) is a systemic inflammatory disorder that can cause destructive joint disease, significant disability, and increased mortality. RA is the most frequent of all chronic inflammatory joint diseases, and its prevalence frequency in Pakistan is 1.6 per thousand people. Different cytokines and receptors were involved in the triggering of RA, including interleukin-6 (ILR-6), major histocompatibility complex (MHC) antigen human leukocyte (HLA-DR) receptor, and CD20. Several studies illustrated RA as an inherent immune response and triggered due to the "shared epitope."Therefore, the involvement of all these receptors (IL-6, HLA-DR, and CD20) leads to the neurological, ocular, respiratory, cardiac, skin, and hematological manifestations that have been considered a potential therapeutic target for drug design. Various herbal, natural, and synthetic source inhibitors of interleukin-6 (IL-6), human leukocyte (HLA-DR), and CD20 were studied and reported previously. Reported inhibitors are compared to elucidate the best inhibitor for clinical trials, leading to the orally active drug. In this study, a computer-aided drug designing approach disclosed the potential inhibitors for all receptors based on their distinct binding affinity. Moreover, drug suitability was carried out using Lipinski's rule by considering the adsorption, distribution, metabolism, and excretion (ADME) of ligands. Results elucidated "calycosin 7-O-glucoside"and "angeliferulate"as putative ligands for IL-6 and HLA-DR, respectively. However, the pharmacokinetic properties (ADMET) revealed angeliferulate as an effete ligand for the biological system compared to calycosin 7-O-glucoside. Based on docking, drug toxicity profiling or pharmacokinetics, and MD simulation stability, this study highlights orally active therapeutic inhibitors to inhibit the activity of pivotal receptors (IL6, HLA-DR, and CD20) of RA in humans. After clinical trials, the resultant inhibitors could be potential therapeutic agents in the drug development against RA.
Languageen
PublisherHindawi
SubjectMolecular Modeling
Drug Designing
Rheumatoid Arthritis
TitleMolecular Modeling Guided Drug Designing for the Therapeutic Treatment of Rheumatoid Arthritis
TypeArticle
Volume Number2022
ESSN1462-5822
dc.accessType Open Access


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