scholarly journals Benzoic Acid Derivatives with Trypanocidal Activity: Enzymatic Analysis and Molecular Docking Studies toward Trans-Sialidase

Molecules ◽  
2017 ◽  
Vol 22 (11) ◽  
pp. 1863 ◽  
Author(s):  
Muhammad Kashif ◽  
Antonio Moreno-Herrera ◽  
Juan Villalobos-Rocha ◽  
Benjamín Nogueda-Torres ◽  
Jaime Pérez-Villanueva ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Benzoic Acid ◽  
Docking Studies ◽  
Enzymatic Analysis ◽  
Trypanocidal Activity ◽  
Molecular Docking Studies ◽  
Benzoic Acid Derivatives

Synthesis, Biological Evaluation, and Molecular Docking Studies of Novel 4-[4-Arylpyridin-1(4H)-yl]benzoic Acid Derivatives as Anti-HIV-1 Agents

2017 ◽  
Vol 14 (12) ◽  
pp. e1700295 ◽  
Author(s):  
Saghi Sepehri ◽  
Sepehr Soleymani ◽  
Rezvan Zabihollahi ◽  
Mohammad R. Aghasadeghi ◽  
Mehdi Sadat ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Benzoic Acid ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Molecular Docking Studies ◽  
Benzoic Acid Derivatives ◽  
Anti Hiv ◽  
Hiv 1

scholarly journals Molecular docking studies of some novel 2 & 3-(4-aminobenzamido) benzoic acid derivatives as DHFR inhibitors for treatment of tuberculosis

2020 ◽  
Vol 13 (3) ◽  
pp. 262-271
Author(s):  
Prashik B. D udhe ◽  
Hardik G. Bhatt
Keyword(s):  
Free Energy ◽  
Molecular Docking ◽  
Benzoic Acid ◽  
Docking Studies ◽  
Reference Standard ◽  
Binding Interaction ◽  
Molecular Docking Studies ◽  
Benzoic Acid Derivatives ◽  
Dhfr Inhibitors ◽  
Free Energy Of Binding

A Novel series 2 & 3-(4-aminobenzamido) benzoic acid derivatives were designed virtually considering the basic pharmacophore N-(3,5-bis (trifluoromethyl) phenyl)- 5-chloro-2-hydroxybenzamide.The energy minimized conformers of each molecule was generated and docked with M. tuberculosis DHFR enzyme with PDB id: 1DF7 using Autodock 4.2.5.1. Most of the molecules have shown significant binding interaction with the receptor. Among the test compounds, DX-35, DY-24, DX-18, DX-31 & DY-23 have shown highest free energy of binding -9.51 to -8.92 kcal/mol and also the very good estimated inhibitory constant in a range of 0.11 to 0.29 Ki μM, which is comparable to that of the reference standard methotrexate and the standard Anti-Tb drug Ciprofloxacin.

Structure-Based Virtual Screening of New Benzoic Acid Derivatives as Trypanosoma cruzi Trans-sialidase Inhibitors

2020 ◽  
Vol 16 ◽  
Author(s):  
Lenci Karina Vázquez-Jiménez ◽  
Alma Delia Paz-González ◽  
Alfredo Juárez-Saldivar ◽  
María Laura Uhrig ◽  
Rosalía Agusti ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Virtual Screening ◽  
Trypanosoma Cruzi ◽  
Benzoic Acid ◽  
New Agents ◽  
Trypanocidal Activity ◽  
Acetylneuraminic Acid ◽  
Benzoic Acid Derivatives ◽  
Lead Compounds ◽  
Docking Approach

Background: Chagas disease, caused by the parasite Trypanosoma cruzi represents a worldwide epidemiological, economic, and social problem. In the last decades, the trans-sialidase enzyme of Trypanosoma cruzi has been considered an attractive target for the development of new agents with potential trypanocidal activity. Objective: In this work, the aim was find new potential non-sugar trans-sialidase inhibitors using benzoic acid as a scaffold. Method: A structure-based virtual screening of the ZINC15 database was carried out. Additionally, the enzyme and trypanocidal activity of the selected compounds was determined. Results: The results of this work detected 487 compounds derived from benzoic acid as potential trans-sialidase inhibitors with a more promising binding energy value (< -7.7 kcal/mol) than the known inhibitor 2,3-dehydro-2-deoxy-N-acetylneuraminic acid (DANA). In particular, two lead compounds, V1 and V2 turned out to be promising trans-sialidase inhibitors. Even though the trypanocidal activity displayed was low, these compounds showed trans-sialidase inhibition values of 87.6% and 29.6%, respectively. Conclusion: Structure-based virtual screening using a molecular docking approach is a useful method for the identification of new transsialidase inhibitors.

scholarly journals One-Pot Synthesis of Novel Furochromone and Oxazocine Derivatives as Promising Antitumor Agents with Their Molecular Docking Studies

2020 ◽  
Vol 2020 ◽  
pp. 1-16
Author(s):  
Rita M. Borik
Keyword(s):  
Molecular Docking ◽  
Antitumor Agents ◽  
Docking Studies ◽  
One Pot ◽  
Simple Method ◽  
Standard Drug ◽  
Molecular Docking Studies ◽  
Benzoic Acid Derivatives ◽  
Derivatives Of ◽  
Good Agreement

One-pot efficient synthesis of novel chromone derivatives 4a–h and that of 5a–h were described in a simple method via four-component reaction between furochromone carbaldehyde, amine, isocyanate derivatives, and benzoic acid derivatives or nicotinic acid, respectively. Also, oxazocine derivatives 7a, b were prepared via reaction of visnagine carbaldehyde, ethyl acetoacetate and isocyanate derivatives 2a, b. The obtained derivatives of novel furochromone and oxazocine derivatives were evaluated as promising antitumor agents against panel of two human cell lines, hepatocellular carcinoma (HEPG2) and breast carcinoma (MCF7). The antitumor results suggested that furochromone derivatives 5a–h have activity against MCF7 in comparison with doxorubicin as the standard drug. Furthermore, the molecular docking studies of these novel derivatives of furochromone and oxazocine showed good agreement with the biological results when their binding pattern and affinity towards the active site of EGFR was investigate.

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