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المؤلفImran, Maheen
المؤلفNasir, Muhammad Hassan
المؤلفAttique, Syed Awais
المؤلفBaig, Atif Amin
المؤلفAin, Qurat Ul
المؤلفUsman, Muhammad
المؤلفMunir, Muzna
المؤلفRathore, Hassaan Anwer
تاريخ الإتاحة2022-10-26T16:49:33Z
تاريخ النشر2022
اسم المنشورCellular Microbiology
المعرّفhttp://dx.doi.org/10.1155/2022/7360782
الاقتباسMaheen 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
الترقيم الدولي الموحد للكتاب 1-13
الرقم المعياري الدولي للكتاب1462-5814
معرّف المصادر الموحدhttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85137858811&origin=inward
معرّف المصادر الموحدhttp://hdl.handle.net/10576/35471
الملخصRheumatoid 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.
اللغةen
الناشرHindawi
الموضوعMolecular Modeling
Drug Designing
Rheumatoid Arthritis
العنوانMolecular Modeling Guided Drug Designing for the Therapeutic Treatment of Rheumatoid Arthritis
النوعArticle
رقم المجلد2022
ESSN1462-5822
dc.accessType Open Access


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