scholarly journals Isolation and Antibacterial Activity by in vitro and in silico Approach of 6-Deoxyjacareubin Compound from Garcinia latissima Miq. Fruit

2020 ◽  
Vol 20 (4) ◽  
pp. 773
Author(s):  
Neneng Siti Silfi Ambarwati ◽  
Berna Elya ◽  
Amarila Malik ◽  
Yuditya Artha ◽  
Islamudin Ahmad ◽  
...  
Keyword(s):  
Antibacterial Activity ◽  
In Silico ◽  
Antibacterial Agent ◽  
Preparative Thin Layer Chromatography ◽  
Docking Study ◽  
Culture Collection ◽  
Proton Nuclear Magnetic Resonance ◽  
Thiazolyl Blue Tetrazolium Bromide ◽  
Mic Value

The previous research showed that the fraction C from active extract of Garcinia latissima Miq. fruit was active against Bacillus subtilis. This study aims to isolate and identify the active compound as an antibacterial agent from the fraction C. Fraction C was purified by recrystallization using chloroform and n-hexane solvents and then isolated using preparative-thin layer chromatography-silica gel 60 GF254 to give a yellow compound. The antibacterial activity was determined using microdilution with thiazolyl blue tetrazolium bromide indicator against B. subtilis American Type Culture Collection 6633. The isolate was identified using UV-Vis, IR, MS, Proton Nuclear Magnetic Resonance (1H-NMR) and carbon NMR (13C-NMR), and NMR-2D techniques including HMQC and HMBC. Based on the spectroscopic analysis and literature review, the compound was identified as 6-deoxyjacareubin, which is a new compound from Garcinia latissima Miq. The 6-deoxyjacareubin showed antibacterial activity with MIC value of 156.25 ppm and was categorized as a weak antibacterial agent because the MIC value was more than 100 ppm. According to in silico approach to the docking study, 6-deoxyjacareubin showed similar hydrophobic interaction with several amino acid residues including C2565, C2589, G2484, U2590, and U5588 between a native ligand.

Prediction Mechanism of Nevadensin as Antibacterial Agent against S. sanguinis: In vitro and In silico Studies

2021 ◽  
Vol 24 ◽  
Author(s):  
Aldina Amalia Nur Shadrina ◽  
Yetty Herdiyati ◽  
Ika Wiani ◽  
Mieke Hemiawati Satari ◽  
Dikdik Kurnia
Keyword(s):  
Antibacterial Activity ◽  
Molecular Docking ◽  
Dental Caries ◽  
Binding Affinity ◽  
In Silico ◽  
Antibacterial Agent ◽  
In Silico Analysis ◽  
Dna Gyrase ◽  
Silico Analysis

Background: Streptococcus sanguinis can contribute to tooth demineralization, which can lead to dental caries. Antibiotics used indefinitely to treat dental caries can lead to bacterial resistance. Discovering new antibacterial agents from natural products like Ocimum basilicum will help combat antibiotic resistance. In silico analysis (molecular docking) can help determine the lead compound by studying the molecular interaction between the drug and the target receptor (MurA enzyme and DNA gyrase). It is a potential candidate for antibacterial drug development. Objective: The research objective is to isolate the secondary metabolite of O. basilicum extract that has activity against S. sanguinis through in vitro and in silico analysis. Methods: n-Hexane extract of O. basilicum was purified by combining column chromatography with bioactivity-guided. The in vitro antibacterial activity against S. sanguinis was determined using the disc diffusion and microdilution method, while molecular docking simulation of nevadensin (1) with MurA enzyme and DNA gyrase was performed used PyRx 0.8 program. Results: Nevadensin from O. basilicum was successfully isolated and characterized by spectroscopic methods. This compound showed antibacterial activity against S. sanguinis with MIC and MBC values of 3750 and 15000 μg/mL, respectively. In silico analysis showed that the binding affinity to MurA was -8.5 Kcal/mol, and the binding affinity to DNA gyrase was -6.7 Kcal/mol. The binding of nevadensin-MurA is greater than fosfomycin-MurA. Otherwise, Nevadensin-DNA gyrase has a weaker binding affinity than fluoroquinolone-DNA gyrase and chlorhexidine-DNA gyrase. Conclusion: Nevadensin showed potential as a new natural antibacterial agent by inhibiting the MurA enzyme rather than DNA gyrase.

Potential Fatty Acid as Antibacterial Agent against Oral Bacteria of Streptococcus mutans and Streptococcus sanguinis from Basil (Ocimum americanum): In vitro and in silico studies.

2020 ◽  
Vol 17 ◽  
Author(s):  
Yetty Herdiyati ◽  
Yonada Astrid ◽  
Aldina Amalia Nur Shadrina ◽  
Ika Wiani ◽  
Mieke Hemiawati Satari ◽  
...  
Keyword(s):  
Cell Wall ◽  
Antibacterial Activity ◽  
Streptococcus Mutans ◽  
Lauric Acid ◽  
Bacterial Cell ◽  
In Silico ◽  
Antibacterial Agent ◽  
Bacterial Cell Wall ◽  
Ocimum Americanum

Background: Streptococcus mutans and Streptococcus sanguinis are Gram-positive bacteria that cause dental caries. The MurA enzyme is a catalyst in the formation of peptidoglycan in the bacterial cell wall making it ideal as an antibacterial target. Basil (Ocimum americanum) is an edible plant medicine that diverse, very widely spreading, used as herbal for a long time, and it was reported to have pharmacology effect as antibacterial activity. The purpose of this study is to identify antibacterial compounds from O. americanum and analyze their inhibition activity to the MurA enzyme. Methods: Fresh leaves from O. americanum extracted with n-hexane and purified by a combination of column chromatography on normal and reverse phase together with guided by in vitro bioactivity assay against S. mutans ATCC 25175 and S. sanguinis ATCC 10556, respectively, while in silico molecular docking simulation of lauric acid (1) using PyRx 0.8. Results: The structure determination of antibacterial compound by spectroscopic methods resulted in an active compound 1 as lauric acid. The in vitro evaluation of antibacterial activity compound 1 showed the MIC and MBC of 78.13 & 156.3 ppm and 1250 & 2500 ppm against S. sanguinis and in S. mutans, respectively. Further analysis in silico evaluation as MurA Enzyme inhibitor, lauric acid (1) has a binding affinity of -5.2 Kcal/mol those higher than fosfomycin. Conclusion: The lauric acid has potency as a new natural antibacterial agent through the MurA inhibition in bacterial cell wall biosynthesis.

scholarly journals An in vitro and in silico evaluation of the antibacterial activity of the bioactive compounds in Majapahit (Crescentia cujete L.) fruit

2019 ◽  
Vol 12 (12) ◽  
pp. 1959-1965
Author(s):  
Sri Rahmaningsih ◽  
Hernik Pujiastutik
Keyword(s):  
Antibacterial Activity ◽  
In Silico ◽  
Antibacterial Agent ◽  
Cell Damage ◽  
In Silico Analysis ◽  
Bioactive Constituents ◽  
Fruit Extract ◽  
Crescentia Cujete ◽  
Vitro Analysis

Background and Aim: Majapahit (Crescentia cujete L.) fruit extract acts as a natural antibacterial agent due to its bioactive constituents such as tannins, flavonoids, triterpenoids, and saponins. The aim of this study was to determine the antibacterial activity of Majapahit fruit against Vibrio harveyi both in vitro and in silico. Materials and Methods: Column chromatography, minimum inhibitory concentration (MIC) determination, and transmission electron microscopy (TEM) were used for in vitro analysis. In silico analysis was performed using PubChem® database, Pass Online (Way2Drug.com©), Search Tool 17 Interacting Chemicals (STITCH), and UNIPROT database (https://www.uniprot.org/). Results: The MIC was found to be 0.313 mg/mL. Within the concentration range of 0.313 mg/mL-10 mg/mL, Majapahit fruit extract could inhibit the growth of V. harveyi, while lower concentrations of 0.078 mg/mL and 0.165 mg/mL indicated the presence of bacterial growth. The pathogenic mechanism of V. harveyi on vannamei shrimp (Litopenaeus vannamei) involved targeting cytochrome P450, cyclin-dependent kinase 6, and caspases 3 and 8. This was indicated by cell damage observed through TEM. Conclusion: This study provides comprehensive results on the potential of Majapahit fruit as a natural antibacterial agent. Thus, Majapahit fruit can be considered for functional food applications.

Repurposing of auranofin against bacterial infections: An In silico and In vitro study

2020 ◽  
Vol 16 ◽  
Author(s):  
Nidhi Sharma ◽  
Arti Singh ◽  
Ruchika Sharma ◽  
Anoop Kumar
Keyword(s):  
Broad Spectrum ◽  
In Silico ◽  
Antibacterial Agent ◽  
Bacterial Infections ◽  
In Vitro Assays ◽  
Infection Model ◽  
Synergistic Activity ◽  
Bacterial Strains ◽  
Molecular Docking Study

Aim: The aim of the study was to find out the role of auranofin as a promising broad spectrum antibacterial agent. Methods: In-vitro assays (Percentage growth retardation, Bacterial growth kinetics, Biofilm formation assay) and In-silico study (Molegro virtual docker (MVD) version 6.0 and Molecular operating environment (MOE) version 2008.10 software). Results: The in vitro assays have shown that auranofin has good antibacterial activity against Gram positive and Gram negative bacterial strains. Further, auranofin has shown synergistic activity in combination with ampicillin against S. aureus and B. subtilis whereas in combination with neomycin has just shown additive effect against E. coli, P. aeruginosa and B. pumilus. In vivo results have revealed that auranofin alone and in combination with standard drugs significantly decreased the bioburden in zebrafish infection model as compared to control. The molecular docking study have shown good interaction of auranofin with penicillin binding protein (2Y2M), topoisomerase (3TTZ), UDP-3-O-[3- hydroxymyristoyl] N-acetylglucosaminedeacetylase (3UHM), cell adhesion protein (4QRK), β-lactamase (5CTN) and arylsulphatase (1HDH) enzyme as that of reference ligand which indicate multimodal mechanism of action of auranofin. Finally, MTT assay has shown non-cytotoxic effect of auranofin. Conclusion: In conclusion, auranofin in combination with existing antibiotics could be developed as a broad spectrum antibacterial agent; however, further studies are required to confirm its safety and efficacy. This study provides possibility of use of auranofin apart from its established therapeutic indication in combination with existing antibiotics to tackle the problem of resistance.

Synthesis, SAR, In-Silico appraisal and Anti-Microbial Study of substituted 2-aminobenzothiazoles derivatives

2019 ◽  
Vol 15 ◽  
Author(s):  
Devidas G. Anuse ◽  
Suraj N. Mali ◽  
Bapu R. Thorat ◽  
Ramesh S. Yamgar ◽  
Hemchandra K. Chaudhari
Keyword(s):  
Antimicrobial Activity ◽  
In Silico ◽  
Docking Study ◽  
Moderate Activity ◽  
Molecular Docking Study ◽  
Mass Spectral ◽  
Gram Positive Bacteria ◽  
Ft Ir ◽  
In Silico Molecular Docking

Background: Antimicrobial resistance is major global health problem, which is being rapidly deteriorating the quality of human health. Series of substituted N-(benzo[d]thiazol-2-yl)-2-(4-(6-fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)acetamide (3a-j) were synthesized from substituted N-(benzo[d]thiazol-2-yl)-2-chloroacetamide/bromopropanamide (2a-j) and 6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole (2) and further evaluated for their docking properties and antimicrobial activity. Methods: All synthesized compounds were characterized by FT-IR, NMR and Mass spectral analysis. All compounds were allowed to dock against different antimicrobial targets having PDB ID: 1D7U and against common antifungal target having PDB ID: 1EA1. Results: The compounds 3d and 3h were showed good activity against Methicillin-resistant Staphylococcus aureus (MRSA, resistance Gram-positive bacteria). All synthesized compounds showed good to moderate activity against selected bacterial and fungal microbial strains. If we compared the actual in-vitro antimicrobial activity and in-silico molecular docking study, we found that molecules 3i and 3h were more potent than the others. Conclusion: Our current study would definitely pave the new way towards designing and synthesis of more potent 2-aminobenzothiazoles derivatives.

scholarly journals ANTIBACTERIAL AND ANTIOXIDANT ACTIVITIES OF STEM BARK ESSENTIAL OIL CONSTITUENTS OF LITSEA GLUTINOSA C. B. ROB.

2016 ◽  
Vol 8 (12) ◽  
pp. 258
Author(s):  
Arunodaya H. S. ◽  
Krishna V. ◽  
Shashikumar R. ◽  
Girish Kumar K.
Keyword(s):  
Antibacterial Activity ◽  
Chemical Composition ◽  
Essential Oil ◽  
Stem Bark ◽  
Diffusion Method ◽  
Vibrio Cholera ◽  
Litsea Glutinosa ◽  
Β Carotene ◽  
Mic Value

<p><strong>Objective: </strong>To evaluate the chemical composition, antibacterial and antioxidant properties of stem bark essential oil of <em>Litsea glutinosa </em>C. B. Rob.</p><p><strong>Methods: </strong>The essential oil isolated from stem bark of <em>L. glutinosa </em>and their chemical composition was analyzed by gas chromatography coupled with mass spectrometry detector. The <em>in vitro </em>antibacterial activity of the stem bark essential oil was investigated against eight human pathogenic bacterial clinical isolates using agar disc diffusion method and MIC value was determined by modified resazurin microtitre-plate assay. The antioxidant activity of essential oil was measured by 2, 2-diphenyl-1-picrylhydrazyl radical (DPPH), 2, 2-azinobis-3-ethylbenzothiazoline-6-sulphonate radical cation (ABTS) and β-carotene bleaching assay.</p><p><strong>Results: </strong>GC-MS analysis of stem bark essential oil resulted in the identification of 37 compounds, off which 9,12-octadecadienoic acid (62.57%), hexadecanoic acid (12.68%), stigmast-5-en-3-ol (6.87%) and vitamin E (2.51%) were the main constituents representing 84.63% of the oil. The determination of <em>in vitro</em> antibacterial activity of stem bark essential oil resulted in significant inhibition zone (15.00±0.57 mm) and MIC value (0.15±0.15×10<sup>-2</sup> mg/ml) against the pathogenic bacteria <em>Vibrio cholera</em> followed by <em>Pseudomonas aeruginosa</em> and <em>Salmonella typhi. </em>The results of DPPH radical scavenging (IC<sub>50</sub>:4.540±0.06 µg/ml), ABTS (IC<sub>50</sub>:256.02±0.06 µg/ml) and β-carotene bleaching assay (%I: 78.51±0.42 <strong>%</strong>) showed significant <em>in vitro</em> antioxidant property.</p><p><strong>Conclusion: </strong><em>L. glutinosa</em> stem bark essential oil showed potential antibacterial activity against the <em>Vibrio cholera</em>. The results of this investigation supported the ethnomedical claim of essential oil as a demulcent, antidiarrheal and antioxidant drug.</p>

scholarly journals IN VITRO ANTAGONISTIC ACTIVITIES OF INDONESIAN MARINE SPONGE AAPTOS AAPTOS AND CALLYSPONGIA PSEUDORETICULATA EXTRACTS AND THEIR TOXICITY AGAINST Vibrio spp.

2011 ◽  
Vol 6 (2) ◽  
pp. 173 ◽  
Author(s):  
Rosmiati Rosmiati ◽  
Habsah Mohamad ◽  
Tengku Sifzizul Tengku Muhammad ◽  
Najiah Musa ◽  
Aziz Ahmad ◽  
...  
Keyword(s):  
Antibacterial Activity ◽  
Aqueous Extract ◽  
Pathogenic Bacteria ◽  
Vibrio Harveyi ◽  
Diffusion Method ◽  
Larval Rearing ◽  
Butanol Extract ◽  
Vibrio Spp ◽  
Mic Value

Vibriosis is one of diseases which often results in mass mortality of Penaeus monodon larval rearing systems. It attacks shrimp of all stages in zoea, mysis and shrimp postlarva stage. This disease is caused by Vibrio spp, particularly Vibrio harveyi (a luminescent bacterium). Several kinds of antibiotics and chemical material have been used to overcome the disease but they have side effects to environment and human. The searching of bioactive compounds as an alternative treatment has been done for multi purposes. In this study diethyl eter, butanol and aqueous extract of Indonesian sponges Aaptos aaptos and Callyspongia pseudoreticulata were tested for in vitro activity against Vibrio spp. and Vibrio harveyi by using disc diffusion method. The result showed that all extracts of Aaptos aaptos gave a positive antibacterial activity towards those pathogenic bacteria. Meanwhile, only butanol extract of Callyspongia pseudoreticulata obtained to exhibit an antibacterial activity on those pathogenic bacteria. The strong anti-vibrio activity were shown by butanol and aqueous extract of Aaptos aaptos with the minimum inhibitory concentration (MIC) value of 0.313 and 0.625 mg/mL, respectively. Whilst, the butanol extract of Callyspongia pseudoreticulata indicated a low antibacterial activity with the MIC value of 10 mg/mL. Toxicity of those active extracts was evaluated by Brine Shrimp Lethality Test (BST). Interestingly, butanol and aqueous extracts of Aaptos aaptos did not show any toxic effect in Artemia salina larvae up to 8 x MIC (2.504 mg/mL and 5.000 mg/mL). It is the first report for the anti-vibr io activity of both Aaptos aaptos and Callyspongia pseudoreticulata. This results suggest that Aaptos aaptos has a potential to be used as a source of alternative compound to vibriosis prevention for mariculture.

scholarly journals Synthesis, Characterization, in vitro Antimicrobial Evaluation and in silico Molecular Docking and ADME Prediction of 4-Chlorophenyl Furfuran Derivatives bearing Pyrazole Moieties

2020 ◽  
Vol 32 (6) ◽  
pp. 1482-1490
Author(s):  
Manju Mathew ◽  
Raja Chinnamanayakar ◽  
Ezhilarasi Muthuvel Ramanathan
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Docking Study ◽  
Docking Studies ◽  
Moderate Activity ◽  
Molecular Docking Study ◽  
Adme Prediction ◽  
Antimicrobial Studies ◽  
In Silico Molecular Docking

A series of 1-(5-(5-(4-chlorophenyl)furan-2-yl)-4,5-dihyropyrazol-1-yl ethanone (5a-h) was synthesized through E-(3-(5-(4-chloro-phenyl)furan-2-yl)-1-phenylprop-2-en-1-one (3a-h) with hydrazine monohydrate and sodium acetate. Totally, eight compounds were synthesized and their structures were elucidated by infrared, 1H & 13C NMR, elemental analysis, antimicrobial studies, in silico molecular docking studies and also in silico ADME prediction. Antimicrobial studies of the synthesized compounds showed good to moderate activity against the all the stains compared with standard drugs. in silico Molecular docking study was carried out using bacterial protein and BC protein. Synthesized compounds (5a-h) showed good docking score compared with ciprofloxacin. Antimicrobial study was carried out for 4-chlorophenyl furfuran pyrazole derivatives (5a-h). The results of assessment of toxicities, drug likeness and drug score profiles of compounds (5a-j) are promising

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