In silico molecular docking and in vitro antimicrobial efficacy of phytochemicals against multi-drug-resistant enteroaggregative Escherichia coli and non-typhoidal Salmonella spp.

Abishad, Padikkamannil; Niveditha, Pollumahanti; Unni, Varsha; Vergis, Jess; Kurkure, N. V.; Chaudhari, S. P.; Rawool, Deepak B.; Barbuddhe, Sukhadeo B.

doi:10.1186/s13099-021-00443-3

Cited by 42 publications

(23 citation statements)

References 45 publications

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“…The next stage is to investigate the antimicrobial activities of the chosen compound in vitro and in vivo based on the good binding score in the docking study of the drugs to the selected target protein . Several target proteins in the bacterial system, such as biofilm-forming proteins, virulence proteins, the efflux pump, biofilm regulating transcriptional factors, and virulence proteins, can be chosen as a target protein for a molecular docking study to screen potential antibiofilm, antibacterial, and antivirulence phloroglucinol derivatives. − Using in silico and in vitro studies, author Abdelmalek et al isolated and identified some of the potential phloroglucinol derivatives that demonstrate antibacterial and antifungal activity from the Callistemon citrinus .…”

Section: Alternative Strategies Employed For the Application Of Pg An...mentioning

confidence: 99%

Phloroglucinol and Its Derivatives: Antimicrobial Properties toward Microbial Pathogens

Khan

Tabassum

Bamunuarachchi

et al. 2022

J. Agric. Food Chem.

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Phloroglucinol (PG) is a natural product isolated from plants, algae, and microorganisms. Aside from that, the number of PG derivatives has expanded due to the discovery of their potential biological roles. Aside from its diverse biological activities, PG and its derivatives have been widely utilized to treat microbial infections caused by bacteria, fungus, and viruses. The rapid emergence of antimicrobial-resistant microbial infections necessitates the chemical synthesis of numerous PG derivatives in order to meet the growing demand for drugs. This review focuses on the use of PG and its derivatives to control microbial infection and the underlying mechanism of action. Furthermore, as future perspectives, some of the various alternative strategies, such as the use of PG and its derivatives in conjugation, nanoformulation, antibiotic combination, and encapsulation, have been thoroughly discussed. This review will enable the researcher to investigate the possible antibacterial properties of PG and its derivatives, either free or in the form of various formulations.

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Section: Alternative Strategies Employed For the Application Of Pg An...mentioning

confidence: 99%

Phloroglucinol and Its Derivatives: Antimicrobial Properties toward Microbial Pathogens

Khan

Tabassum

Bamunuarachchi

et al. 2022

J. Agric. Food Chem.

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“…based tool that provides important information about druglikeness and pharmacokinetic properties of bioactive molecules [42,43]. In this perspective, the theoretical agreement of synthesized compounds to Lipinski's rule of five and Veber's rule [30,31,44], as well as the pharmacokinetic and toxicity parameters, was estimated using ADMET descriptors by a SwissADME [31] and PreADMET [45] online servers.…”

Section: In Silico Admet Prediction Swissadme Is a Web-mentioning

confidence: 99%

Synthesis, Antibacterial, and Antioxidant Activities of Thiazolyl-Pyrazoline Schiff Base Hybrids: A Combined Experimental and Computational Study

Zelelew

Endale

Melaku

et al. 2022

Journal of Chemistry

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Thiazole-pyrazoline Schiff base hybrids have a broad range of pharmacological potential with an ability to control the activity of numerous metabolic enzymes. In this work, a greener and more efficient approach has been developed to synthesize a novel series of thiazole-pyrazoline Schiff base hybrids using ZnO nanoparticle-assisted protocol in good to excellent yields (78.3–96.9%) and examined their antibacterial activity against Gram-positive and Gram-negative bacteria, as well as their antioxidant activity. Compound 24 (IZD = 18.67 ± 0.58) displayed better activity against P. aeruginosa compared with amoxicillin (IZD = 14.33 ± 2.52) at 250 μg/mL, whereas compounds 22 and 24 (IZD = 13.33 ± 0.58 mm and 17.00 ± 1.00 mm, respectively) showed better activity against E. coli compared with amoxicillin (IZD = 14.67 ± 0.58 mm) at 500 μg/mL. The remaining compounds showed moderate to weak activity against the tested bacterial strains. Compound 21 displayed significant inhibition of DPPH (IC50 = 4.63 μg/mL) compared with ascorbic acid (IC50 = 3.21 μg/mL). Compound 21 displayed 80.01 ± 0.07% inhibition of peroxide formation, suggesting its potential in preventing the formation of lipid peroxides. The results of the ADMET study showed that all synthesized compounds obeyed Lipinski's rule of five. In silico pharmacokinetic study demonstrated that compound 24 had superior intestinal absorption compared with amoxicillin. In silico molecular docking analysis revealed a binding affinity of −9.9 Kcal/mol for compound 24 against PqsA compared with amoxicillin (−7.3 Kcal/mol), whereas compounds 22 and 24 displayed higher binding affinity (−8.5 and −7.9 Kcal/mol, respectively) with DNA gyrase B compared with amoxicillin (-7.1 Kcal/mol), in good agreement with in vitro antibacterial activity against P. aeruginosa and E. coli. In silico toxicity study showed that all synthesized compounds had LD50 (mg/kg) values ranging from 800 to 1,000 putting them in ProTox-II class 4. The in vitro antibacterial activity and molecular docking analysis showed that compound 24 is a promising antibacterial therapeutic agent against P. aeruginosa and E. coli and compound 22 is a promising antibacterial agent against E. coli, whereas compound 21 is found to be a potential natural antioxidant agent. Moreover, the green synthesis approach using ZnO nanoparticle as catalyst was found to be a very efficient method to synthesize biologically active thiazole-pyrazoline Schiff base hybrids compared with the conventional method.

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“…As a result, bioequivalent oral medication formulations are more likely to be produced by many drug makers. The bioavailability radar plots of the tested phytochemicals indicated that the phytochemicals were fairly inside the pink area, indicating their drug-likelihood with a better bioavailability profile [37]. Computational methodologies and procedures, which have proven to be more favorable than in vitro and in vivo research, can be used to avert huge financial losses later in the drug development process.…”

Section: Bioavailability Radar and Toxicity Predictionmentioning

confidence: 99%

In Silico Prediction of Potential Inhibitors for the M2 Protein of Influenza a Virus Using Molecular Docking Studies

Jha¹,

DHAMAPURKAR²,

THAKUR³

et al. 2022

Asian J Pharm Clin Res

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Objective: In this study, the M2 protein of influenza A virus was selected as a target for various phytochemical compounds and an attempt was made to determine their inhibitory activity against the target protein using computational biology. Thus, seeking novel therapeutic strategies against the influenza A virus. Methods: With the aid of the computational approach in biology, using in-silico techniques, the evaluation of drug-likeness, molecular properties, and bioactivity of the identified eight phytocompounds (Pseudo beta colubrine, Withaferin, Shinjulactone D, 5-Dehydrouzarigenin, Cinchonidine, Corylidin, Amarolide, and Deoxyartemisinin) was carried out using Swiss absorption, distribution, metabolism, and excretion, while Protox-II server was used to identify its toxicity. The in silico molecular docking of the phytochemical ligands with the M2 protein motif was carried out using AutoDock (Vina), which evaluated the binding affinity for further selection of the most compatible and pharmacologically significant ligand. All the potent ligands could be considered as lead molecules based on their pharmacokinetic and drug likeness properties. Results: Results suggested that Shinjulactone D, Cinchonidine, and Deoxyartemisinin ligands with the best binding pose could be selected as promising candidate, showing high potency for drug development. Conclusion: This study concludes the relevance of selected phytochemical compounds as prospective leads for the treatment of influenza A virus.

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In silico molecular docking and in vitro antimicrobial efficacy of phytochemicals against multi-drug-resistant enteroaggregative Escherichia coli and non-typhoidal Salmonella spp.

Cited by 42 publications

References 45 publications

Phloroglucinol and Its Derivatives: Antimicrobial Properties toward Microbial Pathogens

Phloroglucinol and Its Derivatives: Antimicrobial Properties toward Microbial Pathogens

Synthesis, Antibacterial, and Antioxidant Activities of Thiazolyl-Pyrazoline Schiff Base Hybrids: A Combined Experimental and Computational Study

In Silico Prediction of Potential Inhibitors for the M2 Protein of Influenza a Virus Using Molecular Docking Studies

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