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Showing 47 results for Inhibitor


Volume 2, Issue 3 (7-2016)
Abstract

Background: Trichomoniasis is the most common nonviral sexually transmitted human disease that is caused by protozoan Trichomonas vaginalis. Metronidazole is the selective drug in trichomoniasis treatment. However, the reported cases show an increasing trend of drug resistance. This study aimed to evaluate the effect of mango and blueberry extracts on T. vaginalis.
Materials and Methods: T. vaginalis was cultured axenically in TYM (Trypticase Yeast Extract) medium supplemented with 10% bovine serum. The effect of mango and blueberry extracts at 50, 100, 200, 400, 800 and 1000 μg.mL-1 on T. vaginalis was studied after 24 and 48 hours. The final numbers of parasite with a hemocytometer and Trypan blue were recorded. Then the value of IC50 [Half maximal inhibitory concentration] and the lethal percent were calculated. In the present study, the metronidazole was used as positive control. The IC50 value of metronidazole and tinidazole were calculated in the concentrations of 0.02, 0.04, 0.08, 0.16 and 0.32 μg.mL-1.
Results: The final results confirmed the significant effect of all mango and blueberry extracts concentrations on the reduction of parasite numbers (P-value<0.05(. The extract concentrations of 1000 μg.mL-1 had the most significant effect on T. vaginalis growth inhibition after 24 hours. The IC50 values of mango and blueberry extracts, metronidazole, and tinidazole were calculated as 118.3, 60.74, 0.042 and 0.02 μg.ml-1 respectively.
Conclusion: Based on the obtained results, the different concentrations of mango and blueberry extracts have significant anti  Trichomonas vaginalis activities. It is suggested  carrying out further studies on suitable animal models.

Volume 3, Issue 2 (9-2019)
Abstract

The use of genetic engineering tools to produce industrial strains, especially from non-model microorganisms such as cyanobacteria, is always subject to limitations. In this research, a system-oriented method was used to design a culture medium instead of strain designing and its ability to increase ethanol production by Synechocystis sp. PCC 6803 was experimentally evaluated. In this method, compounds are added to the medium to regulate the activity of target enzymes not for the purpose of being consumed by the cells, and thus, the designed culture medium eliminates the intracellular constraints on the production. A metabolic model was used to determine the minimum level of ethanol production and to identify genes that increase or decrease of their expression increase this minimum level. Then, regulators of the enzyme expressed by the target genes were extracted from the Brenda database and their effect on the production was evaluated experimentally and design of experiment was performed to optimize the concentration of the selected compounds. Among the compounds identified, two inhibitors (salicylic acid and mercuric chloride) and one activator (pyruvate) were selected to be added to the medium and their concentration was optimized using the central composite design method. The proposed regulatory medium increased the production of ethanol from 352 to 1116 mg/l, indicating the effectiveness of the added regulatory compounds on the cyanobacteria metabolism. The proposed system-oriented method can be used to design medium culture for other important bio-products such as recombinant proteins.

Volume 3, Issue 9 (7-2006)
Abstract

Minimum inhibitory concentrations (MIC) of some essential oils and citric acid were determined against two micro-organisms associated with spoilage of orange juice (Saccharomyces cervisiae and Leuconostoc mesenteroids) and against four unidentified microorganisms isolated from citrus surface and spoiled orange juice. MIC for limonene were obtained less than 5% w/v aqueous against Saccharomyces cervisiae and Iso-2.Lianalool minimum inhibitory concentrations was less than 5% w/v aqueous for Leuconostoc mesenteroids. MIC for other microorganisms and essential oils and citric acid were determined more than 5 % w/v aqueous. Survivor Curve testing was conducted on 6 microorganisms.

Volume 4, Issue 2 (7-2018)
Abstract

Aims: Nowadays, treatment of bacterial infections is one of the most important challenges in the world. Medicinal plants offer a great hope to overcome these needs because of their chemical diversity and their significant role in the drug development. The aim of this study was to evaluate the in vitro antibacterial activity of the thyme (Thymus vulgaris) essential oil against Mycobacterium tuberculosis.
Materials and Methods: In this experimental study, thyme herb plants were collected and thyme essential oil was extracted. The Minimum Inhibitory Concentration (MICs) tests were performed to determine the antimicrobial activity of Thymus plant against the first (Isoniazid, Rifampicin, Ethambutol) and second (Cycloserine, Streptomycin, Kanamycin) drug antibiotics of mycobacterium. Data were analyzed by SPSS 21 software, using one-way ANOVA test.
Findings: The MICs for Isoniazid, Ethambutol, Streptomycin and Cycloserine were less than 10µg/ml and the MIC values for Rifampicin and Kanamycin were 40µg/ml. The limits of minimal inhibitory concentration of essential oil was between 0.5-40µg/ml (p<0.05).
Conclusion: Thyme essential oil has antibacterial activity against Mycobacterium tuberclusis.

Volume 6, Issue 4 (11-2020)
Abstract

Background: Aureobasidin A is known as a cyclic depsipeptide antibiotic with toxic effects against yeasts such as Candida spp at low concentration. Combination therapy is used as a conventional treatment for fungal infections, especially drug-resistant cases. The current study aimed to investigate the combined effects of fluconazole and Aureobasidin A on fluconazole-resistant C. albicans isolates using broth microdilution method.
Materials & Methods: Antifungal activity of Aureobasidin A (AbA) compared to fluconazole against C. albicans ATCC 76615 strain was determined using the standardized broth microdilution method according to the Clinical and Laboratory Standards Institute (CLSI, document M27-Ed4) guidelines. The checkerboard method was used to test the combined effects of Aureobasidin A and fluconazole. The synergy, indifference, and antagonism were defined based on the fractional inhibitory concentration values below 0.5, 0.5-4, and more than 4 μg/mL, respectively.
Findings: MIC50 and MIC90 evaluations of Aureobasidin A and fluconazole were done at concentrations of 0.25-2 and 32-64 μg/mL against C. glabrata isolates, respectively. The synergy between fluconazole and Aureobasidin A was observed against Candida isolate. A reduced MIC was demonstrated against C. albicans isolate when fluconazole was combined with Aureobasidin A at 4 to 0.12 μg/mL concentrations.
Conclusion: The present study findings revealed that Aureobasidin A combined with fluconazole exhibited potent inhibitory effects against fluconazole-resistant C. albicans isolates. Further studies is recommended to investigate the synergistic effects of Aureobasidin A and other antifungal drugs.

 

Volume 7, Issue 2 (6-2018)
Abstract

Aims: Fish egg has a high nutritional value and is known as an offshore product in the fish processing industry in Asia. Thus, the present study aimed at evaluating proximate and amino acid composition, antioxidant properties, ACE inhibitory effect, and antibacterial power of protein hydrolysates from lyophilized common carp roe by Alcalase.
Materials and Methods: In the present experimental study, the lyophilized roe was subjected to hydrolysis by Alcalase for 30, 60, 90, and 120 minutes at pH 8 and 55˚C. Fat, as well as moisture, ash and protein were measured by AOAC and amino acid composition by high-performance liquid chromatography-mass spectrometry. DPPH scavenging activity, metal ion chelating, ACE inhibitory effect and anti-bacterial power of the samples were analyzed. The data were analyzed by SPSS 21, using ANOVA and LSD tests. Antioxidant property of hydrolysates increased with their concentrations.
Findings: By increasing the hydrolysis time, protein content, protein recovery percentage, and ash content increased, but the amount of fat and moisture decreased. The most abundant amino acids in common carp roe and its protein hydrolysates were valine, lysine, arginine, and leucine. The antioxidant properties of the samples increased with increasing concentration. DPPH scavenging activity of hydrolysates at 20mg/ml was significantly higher than that of BHT solution (p<0.05). All the hydrolysates exhibited antioxidant, ACE inhibitory and antibacterial effects.
Conclusion: Due to the high content of protein, bioactive peptides, and essential and unnecessary amino acids, Common carp roe protein hydrolysates has a high antioxidant property, ACE inhibitory and antibacterial properties.


Volume 7, Issue 26 (10-2010)
Abstract

  Sodium diacetate is a safe chemical presevative which is used as an inhibitor against mould, yeast and some bacteria. In this study anti-microbial effect of sodium diacetate on preventing the growth of some spoilage microorganisms in carbonated beverages was investigated by broth diulation suceptibility test in medium.  At the concentrations of 101, 102, 103 and 105 cells of Saccharomycess cerevisiae per ml 156, 313, 1250 and 5000 ppm of sodium diacetate were respectively determined as the minimum inhibitory concentrations (MIC) preventing growth of the yeast. As for Candida krusei, 625, 1250, 2500 and 5000 ppm of sodium diacetate were MIC inhibiting the growth of the yeast at concentrations of respectively 101, 102, 103 and 105 cells/ml. 2500 and 5000 ppm of sodium diacetate were determined as MIC inhibiting the growth of Leuconostac mesenteroides at the concentrations of respectively 102, 104 bacteria/ml, and for 102 bacteria/ml of Lactobacillus delbrukii was prevented by adding 2500 ppm sodium diacetate. No inhibitory effects of different concentrations of sodium diacetate observed at none of the prepared spore suspension of Aspergilus niger, so no concentrations of sodium diacetate were determined as MIC for this species of mould.The results show that sodium diacetate has inhibitory effects on the above selected yeast and bacteria but no inhibitory effects on the mould of Aspergilus niger.  

Volume 8, Issue 1 (6-2006)
Abstract

Purpose: In this study the inhibitory effect of Eucalyptus extracts as a natural and herbal antibacterial substance was evaluated against Pseudomonas aeruginosa strains (8821M and ATCC27853). Material and Methods: The MIC (Minimal Inhibitory Concentration) of alcoholic and aquatic extracts of Eucalyptus was determined using the tube and agar dilution methods. The growth rate of Pseudomonas aeruginosa in sub-MIC concentration of extracts was compared with the controls. Phenol coefficients of extracts were determined by the Ridal- Walker method. Result and Discussion: The MIC was 1:8(3.2 mg/ml) fold of the alcoholic extracts and 1:4(17.5 mg/ml) fold of the aquatic extracts. In the sub-MIC concentration of extracts, by increasing the Eucalyptus extract concentration, the growth rate was decreased. Phenol coefficients of the alcoholic and aquatic extracts were evaluated to be 0.0381 and 0.019, respectively. Conclusion: Results of this study indicated that crude aquatic and alcoholic extracts of Eucalyptus have inhibitory effects on the growth of Pseudomonas aeruginosa and in the sub- MIC concentration of extracts this value decreases. Overall, the plants indicated a wide range of antimicrobial activities which can lead to the detection of new antibiotics against resistant bacteria.
Zienab Saedi, Shahin Gavanji, Hasan Mohabatkar,
Volume 8, Issue 1 (4-2017)
Abstract

Abstract
Aims: Basillus anthrasis is the causative agent of anthrax that can form the highly resilient spore. Because of this attribute, it is suitable to use as biological weapon and considered as a dangerous biological bioterrorism agent. The aim of this study is to predict an inhibitor of anthrax toxin receptor on human cells by using bioinformatics tools.
Methods: The interaction between anthrax toxin receptor and 57 herbal compounds were studied by using Swissdock webserver. Then the amino acids involved in the strong interactions, were obtained by UCSF Chimera software.
Results: According to the results of this study, among the investigated compounds, 10 compounds include: Asarone, Bisabolol, Chlorogenic acid, Geraniol, Harmine, Harmaline, Sulforaphane, Fluphenazine, L-catechin and D-catechin are capable of inhibiting anthrax toxin receptor. That sulforaphane is probably the most effective inhibitor.
Conclusion: Results derived from processed analyses offer laboratory researches based on these compounds to produce an effective drug against anthrax toxin.

Volume 9, Issue 1 (1-2020)
Abstract

Aims: The present study intends to assess the toxicity of CuO and ZnO nanoparticles (NPs) at laboratory conditions on some pathogenic bacteria for the reared fish, as well as, a bioassay on rainbow trout.
Material & Methods: For this purpose, the sensitivity of them to the mentioned NPs with a reference antibiotic (florfenicol) was assayed through the well diffusion method, as well as, minimum inhibitory concentration (MIC) and minimum bacteriocidal concentration (MBC) were determined by microdilution technique. On the other hand, the lethal toxicity test has been accomplished to the calculation of median lethal concentration (LC50) on some rainbow trout (55.3±7.6 g) in static condition for the 96 consecutive hours. We use one-way ANOVA and Probit regression in order to data analysis.
Findings: Results show that NPs of copper oxide and zinc oxide could significantly inhibit the growth of Streptococcus iniae or kill it at 0.18 and 0.24 µg/ml and more, respectively. The comparison between LC50-96h quantities of CuO NP (107.4 µg/l) and ZnO NP (102.3 µg/l) indicated that the CuO NP has more toxic potential.
Conclusion: According to the laboratory findings, the susceptibility of S. iniae and L. garvieae to ZnO NP were close to florfenicol. The mortality in the fish species due to lethal toxicity would occur if the effective concentration of NPs on the bacterial pathogenic agents being used directly.
M. Karimpoor , E. Kamrani , M. Yousefzadi, M. Nazemi ,
Volume 9, Issue 3 (9-2018)
Abstract

Aims: Considering the importance of health and some disadvantages of the existing synthetic compounds, the present research aimed at evaluating the antibacterial and antioxidant potential of Haliclona caerulea extracts.
Materials and Methods: In the present experimental study, organic extracts of n-hexane, diethyl ether, and methanol were prepared by the Bligh and Dyer method from the marine sponge; then, antibacterial activity was measured by disc diffusion, minimum inhibitory concentration (MIC), and minimum bactericidal concentration (MBC), and antioxidant activity was measured by evaluating the regenerative power and determining the total antioxidant capacity of the extracts. The data were analyzed by Duncan's new multiple range test (MRT) one-way ANOVA test. SPSS 19 and Excel 2013 software were used.
Findings: Methanol extract had the most antibacterial effect, especially against Gram positive bacterial of Bacillus subtilis with a concentration of 2.5mg/ml and Staphylococcus aureus with a concentration of 5mg/ml. Diethyl ether extracts showed the highest antioxidant activity at concentration of 5mg/ml.
Conclusion: The methanol extract of Haliclona caerulea exhibits more antibacterial properties, and the diethyl ether extract of this sponge have a higher antioxidant effect.


Volume 10, Issue 3 (8-2024)
Abstract

Background: The present investigation aimed to survey the in-vitro inhibitory effects of nitroglycerin against Candida albicansTrichophyton rubrum, and Aspergillus flavus.
Materials & Methods: In the current investigation, 99 fungal isolates were gathered from patients referred to the Medical Mycology Laboratory of Tehran University of Medical Sciences. The disk diffusion method was done based on Clinical and Laboratory Standards Institute (CLSI) M44-S2 guidelines. Also, the microdilution method was performed base on CLSI guidelines for filamentous fungi (document M38-A2) and yeasts (document M27-A3).
Findings: In the disk diffusion method, all isolates of C. albicans (n=33, 100%) and A. flavus (n=33, 100%) showed sensitivity to nitroglycerin, whereas all isolates of T. rubrum (n=33, 100%) showed resistance to nitroglycerin. On the other hand, in the microdilution method, the minimum inhibitory concentration (MIC) of nitroglycerin against C. albicans and A. flavus isolates was 0.5 mg/mL, whereas the MIC of nitroglycerin against T. rubrum was 0.12 mg/mL.
The results showed that the MIC of nitroglycerin against dermatophytes was about one-quarter of its MIC against C. albicans and A. flavus, and this difference was statistically significant (p< .05).
Conclusion: Considering the potential and efficacy of nitroglycerin against yeasts and filamentous fungi (saprophytes and dermatophytes), complementary in-vivo and in-vitro studies should be done.


Volume 11, Issue 4 (1-2022)
Abstract

Fungal diseases cause a massive reduction in the production of rosemary plants every year. Volatile organic compounds (VOCs) can provide valuable fungal bio-pesticides for practical usage. However, the effect of VOCs on the pathogenic fungi of rosemary is poorly studied. This research characterized some fungal pathogens (Rhizoctonia solani, Fusarium oxysporum, Phytophthora infestans, and Phytophthora citrophthora) isolated from rosemary plants. We studied the inhibitory effect of VOCs, including isovaleric acid, 1-octene-3-ol and 3-octanone on growth and disease incidence of isolated fungi under in vitro and greenhouse conditions. The action of individual VOCs on the growth indices of infected plants was also investigated. 1-octen-3-ol showed the most efficacy percentage and inhibitory effect on mycelial growth at five mg/l concentration. Isovaleric acid decreased fungal growth and disease incidence at 10 mg/l as high as 94.74% and 87.23%, respectively. However, 3-octanone had no significant efficacy percentage and inhibitory effect on mycelial growth. 1-octen-3-ol enhanced the growth of fungal-infected plants to the highest amount, but 3-octanone did not increase the growth of infected plants. The obtained data revealed that the different effects of various VOCs on fungal pathogens are related to different chemical structures and action mechanisms of volatile compounds and the species of fungi involved.

 
Maryam Mehdizadeh, Mojgan Sheykhpour, Iman Salahshourifar, Seyed Davar Siadat, Parvaneh Saffarian,
Volume 12, Issue 2 (1-2022)
Abstract

Klebsiella pneumoniae is a gram-negative bacillus of the Enterobacteriaceae family. Despite being part of the natural human microflora, this is an opportunistic pathogen and a major cause of nosocomial infections. The increased emergence of multidrug resistance in Klebsiella pneumoniae has limited the treatment options for this bacterium. Carbon nanotubes (CNT), by improving the stability and solubulity of drugs, could increase the effectiveness of drugs for treatment. The aim of this study is to investigate the antibacterial effect of nanofluid containing functionalized multi-walled carbon nanotubes (f-CNT-NF) on Klebsiella pneumoniae isolated from clinical specimens. For the strain confirmation, biochemical ,API20E kit, and additional differential tests were performed, and antibiotic susceptibility test was performed by the disk diffusion method. The studied strain showed a resistance to all antibiotics such as cefepime.The minimum inhibitory concentration (MIC) was determined using the antibiotic micro dilution method. The MIC was determined in five effect modes including antibiotic (Ab), nanofluid containing functionalized multi-walled carbon nanotubes (f-CNT-NF) , nanofluid containing multi-walled carbon nanotubes (CNT-NF) ,Ab in combination with f-CNT-NF and Ab with CNT-NF. Nevertheless the individual effects of 10 µg mL-1 cefepime or 80 µg of nanofluid with f-CNT-NF did not inhibit the growth of the bacteria, but the co-administration of 10 µg mL-1 cefepime with 80 µg of the f-CNT-NF could inhibit the bacteria`s growth. It was concluded that f-CNT-NF could be more effective in drug delivery at lower concentrations than the free state, which could be used as a tool for optimal drug delivery.

Volume 12, Issue 3 (9-2023)
Abstract

The present study aimed to isolate the steroids and fatty acids from the liver of the Persian Gulf spot tail shark Carcharhinus sorrah and to assess their antifungal activity. Extraction was done by methanol 70% and then, the lipids were separated through column chromatography with silica gel. Identification of the extracted lipids was done by thin layer chromatography and gas chromatography coupled with mass spectrometry. Then, antifungal activity of the steroids was investigated through determining the minimum inhibition concentration and minimum fungicidal concentration by tubular dilution method against Aspergillus fumigatus and Candida albicans. Identification of the extracted compounds by GC-MS confirmed the presence of these steroids in the shark liver. The identified steroids included compounds of Y-Sitosterol, Desmosterol and Squalene, which showed different results regarding the growth inhibition and fungicidal effects against the microorganisms at different experimental doses. Desmosterol and Squalene at minimum concentration induced the highest inhibitory effect on the fungus but Y-Sitosterol induced the highest inhibitory effect on the yeast. Squalene showed fungicidal effect only on the fungus and totally, A. fumigatus was more sensitive to the antimicrobial activity of the liver compounds than C.  albicans. In conclusion, promising results were found regarding the antimicrobial activity of the lipid compounds derived from Persian Gulf shark liver, revealing the importance of more comprehensive investigations of these natural compounds for the synthesis of biomedicines from the marine organisms.
 

Volume 12, Issue 48 (9-2015)
Abstract

The aim of this study was to evaluate antibacterial activity of aqueous extract of castor seeds (two varieties, Mashhad and Isfahan) on Staphylococcus aureus ATCC25923, Escherichia coli ATCC25922 and Listeria innocua ATCC33090 as food borne pathogens. The sensitivity of the microorganisms was evaluated using disc diffusion, minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC). According to disc diffusion method the most resistance was observed by gram positive bacteria (Listeria innocua, Staphylococcus aureus) where as, the most sensitivity was observed by Escherichia coli.In disc diffusion method as a positive control Erythromycin, Gentamicin and chloramphenicol were used on Listeria innocua, Staphylococcus aureus and Escherichia coli in which deterrence diameters were 13mm, 22mm, 30mm, respectively. The experiments of MIC, MBC were performed in triplicate. According dilutions which were prepared in MIC experiment the ranges of aqueous extract of castor from Mashhad on Listeria innocua and Staphylococcus aureus was between 40 to 160 mg/ml. This range for Escherichia coli was less than 40 mg/ml. But for aqueous extract in castor seeds from Isfahan was between 20 to 40 mg/ml on  Listeria innocua, between 40 to 80 on Staphylococcus aureus and between 20 to 80 mg/ml on Escherichia coli. Also MBC test were measured around 160 mg/ml in castor seeds of Mashhad and Isfahan. The both of aqueous extract of castor seeds from Mashhad and Isfahan had strong antibacterial activity and aqueous extract from Isfahan had more inhibitory effect than the aqueous extract of Mashhad.  
Fatemeh Sedaghat, Morteza Yousefzadi, Arash Ghaderi, Fatemeh Shayesteh,
Volume 13, Issue 2 (1-2023)
Abstract

In a marine environment, the biofilm formed on the submerged surfaces leads to fouling of larger organisms. This leads to many environmental and economic problems for the marine industries. Due to the harmful effects of chemical antifouling, the development of environmentally friendly anti-biofilm strategies can be an important step to control fouling.
Therefore, the present study was performed with the aim of isolation of biofilm-forming bacteria from Persian Gulf waters and investigating the antimicrobial effect of thymol against selected bacteria.82 bacterial were isolated and their ability to form biofilm was measured. Among these, 5 isolates were selected and identified using 16S rRNA sequences. The results showed that the 5 selected isolates belonged to the Proteobacteria (genus Vibrio, Kangiella and Psudoaltromonas). In the study of the antibacterial effect of thymol, K. spongicola (PH1) showed the highest sensitivity in disk diffusion method (with a growth inhibition zone diameter of 18 ± 0.57 mm). The minimum inhibitory concentration and minimum bactericidal concentration (at 31.5 and 62.5 μg /ml, respectively) were obtained against the same bacterium. The inhibitory thymol on biofilm formation and performed biofilm by Psudoaltromonas sp. (PH18) showed that thymol at concentrations sub-MIC is able to inhibit biofilm formation. The effect of thymol on the performed biofilm at concentrations higher than MIC is noticeable. Based on the results, due to the anti-biofilm activity of thymol against marine bacteria, its use as a natural compound in antifouling coatings can be suggested.

Volume 15, Issue 1 (4-2012)
Abstract

Objective: Alpha-synuclein is a major component of protein plaques in synucleinopathies, particularly Parkinson’s disease. The purpose of this study is to assess the inhibitory effects of cuminaldehyde on the fibrillation of alpha-synuclein. Methods: Alpha-synuclein was expressed in Escherichia coli and subsequently purified. For the process of fibrillation, purified protein was incubated at 37C and pH 7.2. Fibrillation was analyzed by the standard fibril methods. The effects of different concentrations of cuminaldehyde (20-500 μM) on alpha-synuclein fibrillation were studied by assessment of the cytotoxic effects of samples on the neuroblastoma cell line, SK-N-MC. To study the protein aggregation forms that were generated in the presence of cuminaldehyde, SDS resistance and induced fibrillation (seeding) methods were employed. For studying its specificity on alpha-synuclein, the effect of cuminaldehyde on lysozyme fibrillation was also examined. Results: We showed, for the first time, that cuminaldehyde inhibited fibrillation by more than 80%. The highest inhibition was observed at the ratio of 5-15 moles of drug to protein. The viability of the treated cells with inhibited proteins was more than 90%, whereas non-inhibited samples caused a decrease in viability by 50%. Inhibited samples were not resistant to SDS and they were unable to induce fibrillation. Cuminaldehyde did not inhibit lysozyme fibrillation. Conclusion: Cuminaldehyde inhibited fibrillation of alpha-synuclein which was accompanied by small amorphous aggregated particles of alpha synuclein. The inhibited protein samples did not induce aggregation. Thus, cuminaldehyde can be considered as a candidate to inhibit the formation of alpha-synuclein plaques.
Hamed Shahriarpour, Hossein Naderi-Manesh, Shahriar Arab, Najmeh Dehghanbanadaki,
Volume 15, Issue 1 (3-2023)
Abstract

The COVID-19 pandemic has created a global health crisis, and developing effective treatments is essential to prevent the spread of the disease and save millions of lives. One of the key proteins involved in the replication cycle of SARS-CoV-2, the virus that causes COVID-19, is the main protease enzyme, 3CLpro. Due to its high importance, this enzyme is the subject of molecular, structural, and clinical investigations, and efforts have been made to develop drugs that can inhibit its activity. One such drug is the chemical compound N3, which has been found to have a high inhibitory effect against 3CLpro. However, traditional medicine perspectives on this issue have been less explored. In this research, molecular docking interaction simulation and all-atom molecular dynamics (MD) simulation were conducted to study the potential inhibitory capability of generally available 21 plant-extracted compounds against the 3CLpro enzyme. Three compounds with the highest inhibition probability were selected from the molecular docking results and subjected to 100 ns of MD simulation to investigate their stability and structural-dynamic-energetic features. Beside the complexes stability, the results from the simulation demonstrated that, all our selected three compounds induce N3 comparable structural-dynamics characteristics to 3CLpro and, therefore, are expected to have a similar inhibitory ability against this enzyme. Compound number 5 was found to have the most favorable binding energy and was proposed as the best plant substitute for N3. The results from this research can be directly used to design experimental research for 3CLpro enzyme inhibition, saving the time-financial cost.

Volume 15, Issue 2 (3-2013)
Abstract

Quinol oxidation inhibitors (QoIs) are one of the most important classes of fungicides used in agriculture. They block electron transfer between cytochrome b and cytochrome c1, thereby impeding the production of ATP via oxidative phosphorylation. QoI fungicides are generally at high risk of provoking resistance in fungal phytopathogens. Resistance has been reported in more than thirty species, amongst others, in Botrytis cinerea. In various QoI-resistant monosporic B. cinerea isolates from Hungary, a G-to-C point mutation was identified in the mitochondrial gene that encodes the QoI target, cytochrome b, resulting in a glycine to alanine substitution at position 143 (G143A). Analysis of Hungarian group I and group II strains further indicated the frequent occurrence of an additional group I-type intron in the cytb gene directly downstream of the glycine-143 codon. Mutual presence of distinct mitochondrial DNAs specifying different cytb alleles (heteroplasmy) has also been detected in monosporic strains. Remarkably, a number of group II field isolates were found to be highly resistant to azoxystrobin although they did not appear to carry the G-to-C mutation (G143A) generally associated with fungal QoI-resistance.

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