Novel Thiazole-Based Thiazolidinones as Potent Anti-infective Agents: In silico PASS and Toxicity Prediction, Synthesis, Biological Evaluation and Molecular Modelling

2020 ◽  
Vol 23 (2) ◽  
pp. 126-140 ◽  
Author(s):  
Christophe Tratrat
Keyword(s):  
In Silico ◽  
Antimicrobial Agents ◽  
Target Identification ◽  
Biological Evaluation ◽  
Microbial Infection ◽  
Toxicity Prediction ◽  
Discovery Studio ◽  
Bacteria And Fungi ◽  
Multiple Drugs ◽  
Antibacterial And Antifungal

Aims and Objective: The infectious disease treatment remains a challenging concern owing to the increasing number of pathogenic microorganisms associated with resistance to multiple drugs. A promising approach for combating microbial infection is to combine two or more known bioactive heterocyclic pharmacophores in one molecular platform. Herein, the synthesis and biological evaluation of novel thiazole-thiazolidinone hybrids as potential antimicrobial agents were dissimilated. Materials and Methods: The preparation of the substituted 5-benzylidene-2-thiazolyimino-4- thiazolidinones was achieved in three steps from 2-amino-5-methylthiazoline. All the compounds have been screened in PASS antibacterial activity prediction and in a panel of bacteria and fungi strains. Minimum inhibitory concentration and minimum bacterial concentration were both determined by microdilution assays. Molecular modeling was conducted using Accelrys Discovery Studio 4.0 client. ToxPredict (OPEN TOX) and ProTox were used to estimate the toxicity of the title compounds. Results: PASS prediction revealed the potentiality antibacterial property of the designed thiazolethiazolidinone hybrids. All tested compounds were found to kill and to inhibit the growth of a vast variety of bacteria and fungi, and were more potent than the commercial drugs, streptomycin, ampicillin, bifomazole and ketoconazole. Further, in silico study was carried out for prospective molecular target identification and revealed favorable interaction with the target enzymes E. coli MurB and CYP51B of Aspergillus fumigatus. Toxicity prediction revealed that none of the active compounds was found toxic. Conclusion: Substituted 5-benzylidene-2-thiazolyimino-4-thiazolidinones, endowing remarkable antibacterial and antifungal properties, were identified as a novel class of antimicrobial agents and may find a potential therapeutic use to eradicate infectious diseases.

Synthesis, biological evaluation and in silico study of bis-thiourea derivatives as anticancer, antimalarial and antimicrobial agents

2017 ◽  
Vol 26 (12) ◽  
pp. 3136-3148 ◽  
Author(s):  
Ratchanok Pingaew ◽  
Nujarin Sinthupoom ◽  
Prasit Mandi ◽  
Veda Prachayasittikul ◽  
Rungrot Cherdtrakulkiat ◽  
...  
Keyword(s):  
In Silico ◽  
Antimicrobial Agents ◽  
Biological Evaluation ◽  
Thiourea Derivatives ◽  
In Silico Study

scholarly journals Synthesis, Antibacterial and Antifungal Properties of Cyclohexane Tosyloxyimine Derivative

2019 ◽  
Vol 4 (3) ◽  
pp. 1-4
Author(s):  
Shoaib M
Keyword(s):  
Antimicrobial Agents ◽  
Sulfonyl Chloride ◽  
Antimicrobial Properties ◽  
Gram Positive ◽  
Gram Negative ◽  
Gram Positive Bacteria ◽  
Bacteria And Fungi ◽  
Agar Well Diffusion Assay ◽  
Antibacterial And Antifungal ◽  
Candida Pseudotropicalis

Due to increasing antimicrobial resistance, functionally substituted cyclohexane derivatives are being explored as potential antimicrobial agents. Reaction of diethyl 4 - hydroxy - 6 - (hyd - roxyimino) - 4 - methyl - 2 - phenylcyclohexane - 1,3 - dicarboxylate with 4 - toluene sulfonyl chloride in boiling acetone in the presence of equimolar triethylamine resulted in formation of diethyl - 4 - hydroxy - 4 - methyl - 2 - phenyl - 6 - ((tosyloxy)imino) cyclohexane - 1,3 - dicarboxylate. The structure of novel compound was characterized by 1 H and 13 C NMR spectra and elemental analysis was performed. Agar well diffusion assay was used to screen novel compound against Gram - positive bacteria, Gram - negative bacteria and fungi. Test compound showed better antimicrobial properties against Gram - negative bac teria as compared to Gram - positive bacteria and fungi. Acinetobacter baumannii BDU - 32 was found to be most sensitive bacteria while Candida pseudotropicalis BDU MA88 was found to be most sensitive yeast.

scholarly journals Synthesis, Molecular Docking and Evaluation of Library of 3-Mercapto-1,2,4-Triazole Derivatives as Antimicrobial Agents

2021 ◽  
Vol 33 (12) ◽  
pp. 3039-3046
Author(s):  
Swarnagowri Nayak ◽  
Santosh L. Gaonkar ◽  
Sushruta S. Hakkimane ◽  
Swapna B ◽  
Nitinkumar S. Shetty
Keyword(s):  
Antimicrobial Activity ◽  
Molecular Docking ◽  
In Silico ◽  
Structural Modification ◽  
Antimicrobial Agents ◽  
Antifungal Drugs ◽  
Aromatic Acids ◽  
Triazole Derivatives ◽  
In Silico Study ◽  
Antibacterial And Antifungal

Due to the increasing microbial resistance to antibacterial and antifungal drugs, the development of new antimicrobial agents is an urgent priority. In search of newer antimicrobial agents, a series of 4,5-disubstituted-3-mercapto-1,2,4-triazole derivatives were synthesized from aromatic acids and substituted isothiocyanates. The in silico study was performed to study the binding interactions of the synthesized compounds with the active pocket of CYP51. Among the synthesized 3-mercapto-triazole derivatives, compounds 6r, 6s and 6u exhibited promising antimicrobial activity comparable to standard drugs. The results suggested that the structural modification to 3-mercapto-1,2,4-triazole derivatives could lead to promising antimicrobial scaffolds.

scholarly journals In silico drug discovery strategies identified ADMET properties of decoquinate RMB041 and its potential drug targets against Mycobacterium Tuberculosis

2021 ◽  
Author(s):  
Kirsten Elke Knoll ◽  
Mietha M. van der Walt ◽  
Du toit Loots
Keyword(s):  
Mycobacterium Tuberculosis ◽  
In Silico ◽  
Drug Targets ◽  
Cellular Response ◽  
Molecular Mechanisms ◽  
Antimicrobial Agents ◽  
Screening Methods ◽  
Discovery Studio ◽  
Optimal Drug

The highly adaptive cellular response of Mycobacterium tuberculosis to various antibiotics and the high costs for clinical trials, hampers the development of novel antimicrobial agents with improved efficacy and safety. Subsequently, in silico drug screening methods are more commonly being used for the discovery and development of drugs, and have been proven useful for predicting the pharmacokinetics, toxicities, and targets, of prospective new antimicrobial agents. In this investigation, we used a reversed target fishing approach to determine potential hit targets and their possible interactions between M. tuberculosis and decoquinate RMB041, a propitious new antituberculosis compound. Two of the thirteen identified targets, Cyp130 and BlaI, were strongly proposed as optimal drug-targets for dormant M. tuberculosis, of which the first showed the highest comparative binding affinity to decoquinate RMB041. The metabolic pathways associated to the selected target proteins were compared to previously published molecular mechanisms of decoquinate RMB041 against M. tuberculosis, whereby we confirmed disrupted metabolism of proteins, cell wall components, and DNA. We also described the steps within these pathways that are inhibited and elaborated on decoquinate RMB041's activity against dormant M. tuberculosis. This compound has previously showed promising in vitro safety and good oral bioavailability, which were both supported by this in silico study. The pharmacokinetic properties and toxicity of this compound were predicted and investigated using the online tools pkCSM and SwissADME, and Discovery Studio software, which furthermore supports previous safety and bioavailability characteristics of decoquinate RMB041 for use as an antimycobacterial medication.

scholarly journals Antimicrobial Activity of Apple Cider Vinegar

2017 ◽  
Vol 16 (2) ◽  
pp. 11-15 ◽  
Author(s):  
Asma Saqib
Keyword(s):  
Antimicrobial Activity ◽  
Antimicrobial Agents ◽  
Medicinal Purpose ◽  
Diverse Range ◽  
Antifungal Activities ◽  
Apple Cider ◽  
Antibacterial And Antifungal Activities ◽  
Medicinal Properties ◽  
Bacteria And Fungi ◽  
Antibacterial And Antifungal

In recent years, there has been a growing interest in researching and developing new antimicrobial agents from various sources to combat microbial resistance. Apple cider vinegar, otherwise known as cider vinegar or ACV, is a type of vinegar made from cider or apple must and has a pale to medium amber color. Unpasteurized or organic ACV contains mother of vinegar. It has been used for medicinal purpose for thousands of years for its various medicinal properties. The antimicrobial activity of cider vinegar has been recognized but not investigated. It can be used as alternative to commercial antimicrobial agents. The present study aims at finding the antibacterial and antifungal activities of various dilutions of ACV against diverse range of bacteria and fungi to generate data for which little investigation exist.

scholarly journals Synthesis, Characterization and Antimicrobial Activity of Methylquinolino[3,2-b][1,5]benzodiazepine and Methylquinolino[3,2-b][1,5]benzoxazepine and its Various Metal Complexes

2007 ◽  
Vol 4 (1) ◽  
pp. 32-38 ◽  
Author(s):  
B. Basavaraju ◽  
H. S. Bhojya Naik ◽  
M. C. Prabhakara
Keyword(s):  
Antimicrobial Activity ◽  
Metal Complexes ◽  
Antimicrobial Agents ◽  
Spectral Studies ◽  
Antibacterial And Antifungal Activity ◽  
H Nmr ◽  
Uv Visible ◽  
Bacteria And Fungi ◽  
Antibacterial And Antifungal ◽  
Metal Ligand

2-Chloro-6-methylquinoline-3-carbaldehyde was condensed witho-Phenylenediammine and 2-aminophenol in presence of potassium iodide. The resulting Methylquinolino[3,2-b][1,5]benzodiazepine (MQBD) and Methylquinolino[3,2-b][1,5]benzoxazepine(MQBO) were characterized by elemental analysis and spectral studies. The metal chelatesvizPd(II), Rh(III) and Ru(III) of ligands were prepared and characterized by metal-ligand (M:L) ratio, UV-Visible, IR,1H NMR spectroscopes and magnetic properties. The antibacterial and antifungal activity of MQBD, MQBO and its metal complexes were screened against various bacteria and fungi. The results show that all these samples are good antimicrobial agents.

scholarly journals Silver, Gold, and Silver-Gold Bimetallic Nanoparticle-Decorated Dextran: Facile Synthesis and Versatile Tunability on the Antimicrobial Activity

2020 ◽  
Vol 2020 ◽  
pp. 1-11
Author(s):  
Phan Nu Ha Diem ◽  
Ton Nu My Phuong ◽  
Nguyen Quoc Hien ◽  
Duong Tuan Quang ◽  
Tran Thai Hoa ◽  
...  
Keyword(s):  
Noble Metal ◽  
Magnaporthe Grisea ◽  
Antimicrobial Agents ◽  
Spherical Geometry ◽  
Bimetallic Nanoparticle ◽  
Antibacterial And Antifungal Activities ◽  
Silver Nps ◽  
High Dispersity ◽  
Bacteria And Fungi ◽  
Antibacterial And Antifungal

The noble metal-based nanoparticles (NPs) have been considered as potential antimicrobial agents because of their good antibacterial and antifungal activities as well as biocompatible nature. In this study, we have introduced a simple and fast route to synthesize silver, gold, and silver-gold bimetallic NP-decorated dextran. The as-synthesized noble metal-based NPs with spherical geometry showed high dispersity in dextran. The antibacterial and antifungal of obtained nanomaterials were tested with Xanthomonas oryzae pv. oryzae (Xoo) bacteria and Magnaporthe grisea (M. grisea) fungi. The silver NPs and bimetallic NPs with high silver content in dextran exhibited excellent activity to inhibited the growth of the bacteria and fungi, whereas the gold/dextran has weak antimicrobial effects. The antibacterial and antifungal properties of silver-gold bimetallic NPs in dextran biopolymer can be tuned according to the content of silver in the bimetallic NPs. The obtained nanomaterials could open an entry to a new class of antibiotics.

scholarly journals Novel (+)-Neoisopulegol-Based O-Benzyl Derivatives as Antimicrobial Agents

2021 ◽  
Vol 22 (11) ◽  
pp. 5626
Author(s):  
Tam Minh Le ◽  
Thu Huynh ◽  
Fatima Zahra Bamou ◽  
András Szekeres ◽  
Ferenc Fülöp ◽  
...  
Keyword(s):  
Antimicrobial Activity ◽  
Antimicrobial Agents ◽  
Substituent Effects ◽  
Moderate Activity ◽  
Gram Negative Bacteria ◽  
Gram Positive Bacteria ◽  
Urgent Task ◽  
Bacteria And Fungi ◽  
Antibacterial And Antifungal ◽  
Derivatives Of

Discovery of novel antibacterial agents with new structures, which combat pathogens is an urgent task. In this study, a new library of (+)-neoisopulegol-based O-benzyl derivatives of aminodiols and aminotriols was designed and synthesized, and their antimicrobial activity against different bacterial and fungal strains were evaluated. The results showed that this new series of synthetic O-benzyl compounds exhibit potent antimicrobial activity. Di-O-benzyl derivatives showed high activity against Gram-positive bacteria and fungi, but moderate activity against Gram-negative bacteria. Therefore, these compounds may serve a good basis for antibacterial and antifungal drug discovery. Structure–activity relationships were also studied from the aspects of stereochemistry of the O-benzyl group on cyclohexane ring and the substituent effects on the ring system.

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