Synthesis of substituted benzohydrazide derivatives: In vitro urease activities and their molecular docking studies

• Published in: Chemical Data Collections Vol. 36; p. 100778
• Main Authors: Ullah, Hayat, Uddin, Imad, Misbah, Khan, Fahad, Taha, Muhammad, Rahim, Fazal, Sarfraz, Maliha, Shams, Sulaiman, Nabi, Muhammad, Wadood, Abdul
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.12.2021
• Subjects: Benzohydrazide; Molecular docking; Structure activity relationship; Synthesis; Urease activity; Structure activity relationship; Synthesis; Urease activity; Benzohydrazide; Molecular docking
• ISSN: 2405-8300; 2405-8300
• DOI: 10.1016/j.cdc.2021.100778

•Synthesis of new substituted benzohydrazide analogs.•In vitro screening against urease activity.•New class of urease inhibitors.•Structure activity relationship was done to understand the contribution of different substituents.•Binding interactions of most active compounds with active site of the amino acids. Benzohydrazide bearing thiourea/Schiff base analogs (1a-1k, 2a-2q) were synthesized and characterized through 1H, 13CNMR, HR-EIMS, FT-IR analysis. Urease inhibitory potential of all synthesized analogs were evaluated showing excellent inhibitory potential ranging between 0.6 ± 0.01 to 14.30 ± 0.02 and 0.80 ± 0.01 to 29.60 ± 1.00 μM respectively when compared with the standard drug thiourea (IC50 = 21.40 ± 0.21 μM). Analog 1b (IC50 = 0.6 ± 0.01 µM) was the most potent in benzohydrazide bearing thiourea series, while analog 2i (IC50 = 0.80 ± 0.01 μM) was the most potent in benzohydrazide bearing Schiff bases series. Our current study reveals new series of urease inhibitors for further analysis. Structure activity relationship was established to explore the effect of different substituent's attached to phenyl ring. Binding interactions of most potent analogs were established with help of docking studies. [Display omitted]