Thiadiazine thione derivatives as anti-leishmanial agents: synthesis, biological evaluation, structure activity relationship, ADMET, molecular docking and molecular dynamics simulation studies.

التفاصيل البيبلوغرافية
العنوان:	Thiadiazine thione derivatives as anti-leishmanial agents: synthesis, biological evaluation, structure activity relationship, ADMET, molecular docking and molecular dynamics simulation studies.
المؤلفون:	Tamanna; Department of Chemistry, Abdul Wali Khan University, Mardan, Pakistan., Fu C; Institute of Biomaterials and Tissue Engineering, Huaqiao University, Xiamen, P.R. China., Qadir M; Department of Chemistry, Abdul Wali Khan University, Mardan, Pakistan., Shah MIA; Department of Chemistry, Abdul Wali Khan University, Mardan, Pakistan., Shtaiwi A; School of Pharmacy, Middle East University, Amman, Jordan., Khan R; Institute of Chemical Sciences, University of Peshawar, Peshawar, Pakistan., Khan SU; School of Pharmacy, Monash University Malaysia, Subang Jaya, Selangor, Malaysia., Htar TT; School of Pharmacy, Monash University Malaysia, Subang Jaya, Selangor, Malaysia., Zada A; Department of Chemistry, Abdul Wali Khan University, Mardan, Pakistan., Lodhi MA; Department of Biochemistry, Abdul Wali Khan University, Mardan, Pakistan., Ateeq M; Department of Chemistry, Abdul Wali Khan University, Mardan, Pakistan., Ali A; Department of Chemistry, Abdul Wali Khan University, Mardan, Pakistan., Naeem M; Department of Chemistry, Abdul Wali Khan University, Mardan, Pakistan., Ibrahim M; Department of Chemistry, Abdul Wali Khan University, Mardan, Pakistan., Khan SW; Department of Chemistry, Shaheed Benazir Bhutto University, Sheringal Upper Dir, Pakistan.
المصدر:	Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2023 Aug 07, pp. 1-15. Date of Electronic Publication: 2023 Aug 07.
Publication Model:	Ahead of Print
نوع المنشور:	Journal Article
اللغة:	English
بيانات الدورية:	Publisher: Taylor & Francis Country of Publication: England NLM ID: 8404176 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1538-0254 (Electronic) Linking ISSN: 07391102 NLM ISO Abbreviation: J Biomol Struct Dyn Subsets: MEDLINE
أسماء مطبوعة:	Publication: June 2012- : Oxon, UK : Taylor & Francis Original Publication: Guilderland, NY : Adenine Press, [c1983-
مستخلص:	During last decades, 3,5-disubstituted-tetrahydro- 2H -thiadiazine-2-thione scaffold remains the center of interest due to their ease of preparation, diverse range substituents at N-3 and N-5 positions, and profound biological activities. In the current study, a series of 3,5-disubstituted-tetrahydro- 2H -thiadiazine-2-thiones were synthesized in good to excellent yield, and the structure of the compounds were confirmed by various spectroscopic techniques such as FTIR, ¹ H-NMR, ¹³ C-NMR and Mass spectrometry, and finally evaluated against Leishmania major . Whereas, all the evaluated compounds (1-33), demonstrate potential leishmanicidal activities with IC 50 values in the range of (1.30- 149.98 uM). Among the evaluated compounds such as 3, 4, 6, and 10 exhibited excellent leishmanicidal activities with IC 50 values of (2.17 μM), (2.39 μM), (2.00 μM), and (1.39 μM), respectively even better than the standard amphotericin B (IC 50 = 0.50) and pentamidine (IC 50 = 7.52). In order to investigate binding interaction of the most active compounds, molecular docking study was conducted with Leishmania major . Further molecular dynamic simulation study was also carried out to assess the stability and correct binding of the most active compound 10, within active site of the Leishamania major . Likewise, the physiochemical properties, drug likeness, and ADMET of the most active compounds were investigated, it was found that none of the compounds violate Lipiniski's rule of five, which show that this class of compounds had enough potential to be used as drug candidate in near future.Communicated by Ramaswamy H. Sarma.
فهرسة مساهمة:	Keywords: AMDET; Leishmania major; Thiadiazine thione; leishmanicidal activity; molecular docking; molecular dynamic simulation
تواريخ الأحداث:	Date Created: 20230808 Latest Revision: 20230817
رمز التحديث:	20231215
DOI:	10.1080/07391102.2023.2245480
PMID:	37551015
قاعدة البيانات:	MEDLINE

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