این سایت در حال حاضر پشتیبانی نمی شود و امکان دارد داده های نشریات بروز نباشند
Physical Chemistry Research، جلد ۱۳، شماره ۱، صفحات ۱۱-۲۹
عنوان فارسی
چکیده فارسی مقاله
کلیدواژه‌های فارسی مقاله
عنوان انگلیسی Novel Chemical Compounds Based on 1,2,3-Triazoles as Potential Mycobacterium Tuberculosis Inhibitors. In-silico Study through Pharmacophore Modeling, Molecular Docking, Molecular Dynamics, and ADMET Predictions
چکیده انگلیسی مقاله Tuberculosis (TB), caused by Mycobacterium tuberculosis, is a significant infectious disease that primarily affects the lungs and can spread throughout the body. The emergence of multidrug-resistant and totally drug-resistant strains of M. tuberculosis presents a major challenge in eradicating TB, necessitating the development of novel anti-tubercular drugs. This study focuses on the analysis of 34 analogues of 1,2,3-triazoles, which are chemical compounds with potential in tuberculosis drug design. A pharmacophore model was constructed based on structural and functional information from active compounds. The atom-based 3D-QSAR pharmacophore model utilized a five-point hypothesis (ARRR.4) to elucidate the compounds' biological activity, yielding high values for (R^2=0.9613, Q^2=0.7310). By utilizing the generated 3D contour maps, four new compounds were designed, and their ADME/Tox properties were predicted. The results indicate that these compounds possess potent pharmacological characteristics. Furthermore, molecular anchoring analysis revealed that compounds A1-A4 exhibited higher anchoring scores (-9.6, 9.5, 9.4, and 9.4 kcal/mol, respectively) compared to compound 31. This signifies significant hydrogen bonding and hydrophobic interactions with active site residues. Molecular dynamics simulations further confirmed the dynamic stability of the complexes.
کلیدواژه‌های انگلیسی مقاله Novel Chemical Compounds Based on 1,2,3-triazoles
نویسندگان مقاله Mhamed Elbouhi |
Molecular Chemistry and Natural Substances Laboratory (MCNSL), Faculty of Science, Moulay Ismail University, Meknes, Morocco

Kamal Tabti |
Molecular Chemistry and Natural Substances Laboratory (MCNSL), Faculty of Science, Moulay Ismail University, Meknes, Morocco

Khalid Elkamel |
Molecular Chemistry and Natural Substances Laboratory (MCNSL), Faculty of Science, Moulay Ismail University, Meknes, Morocco

Tahar Lakhlifi |
Molecular Chemistry and Natural Substances Laboratory (MCNSL), Faculty of Science, Moulay Ismail University, Meknes, Morocco

Abdelouahid Sbai |
Molecular Chemistry and Natural Substances Laboratory (MCNSL), Faculty of Science, Moulay Ismail University, Meknes, Morocco

Mohammad Bouachrine |
Molecular Chemistry and Natural Substances Laboratory (MCNSL), Faculty of Science, Moulay Ismail University, Meknes, Morocco

نشانی اینترنتی https://www.physchemres.org/article_207578_bf046c987c87cc112d852dc1d0db23a0.pdf
فایل مقاله فایلی برای مقاله ذخیره نشده است
کد مقاله (doi)
زبان مقاله منتشر شده en
موضوعات مقاله منتشر شده
نوع مقاله منتشر شده
برگشت به: صفحه اول پایگاه   |   نسخه مرتبط   |   نشریه مرتبط   |   فهرست نشریات