scholarly journals Chemical, Pharmacological and Computerized Molecular Analysis of Stem’s Extracts of Bauhinia scandens L. Provide Insights into the Management of Diarrheal and Microbial Infections

Nutrients ◽  
2022 ◽  
Vol 14 (2) ◽  
pp. 265
Author(s):  
Md Minarul Islam ◽  
Rashedul Alam ◽  
Hea-Jong Chung ◽  
Nazim Uddin Emon ◽  
Mohammad Fazlul Kabir ◽  
...  
Keyword(s):  
In Silico ◽  
Fungal Infections ◽  
Wide Spectrum ◽  
Diffusion Method ◽  
Discovery Studio ◽  
In Silico Study ◽  
Microbial Infections ◽  
Antibacterial And Antifungal

Bauhinia scandens L. (Family: Fabaceae) is commonly used to treat cholera, diarrhea, asthma, and diabetes disorder in integrative medicine. This study aimed to screen the presence of phytochemicals (preliminary and UPLC-QTOF–M.S. analysis) and to examine the pharmacological activities of Bauhinia scandens L. stems (MEBS) stem extracts. Besides, in silico study was also implemented to elucidate the binding affinity and drug capability of the selected phytochemicals. In vivo anti diarrheal activity was investigated in mice models. In vitro, antibacterial and antifungal properties of MEBS against several pathogenic strains were evaluated using the disc diffusion method. In addition, in silico study has been employed using Discovery studio 2020, UCFS Chimera, PyRx autodock vina, and online tools. In the anti-diarrheal investigation, MEBS showed a significant dose-dependent inhibition rate in all three methods. The antibacterial and antifungal screening showed a remarkable zone of inhibition, of the diameter 14–26 mm and 12–28 mm, by MEBS. The present study revealed that MEBS has remarkable anti-diarrheal potential and is highly effective in wide-spectrum bacterial and fungal strains. Moreover, the in silico study validated the results of biological screenings. To conclude, MEBS is presumed to be a good source in treating diarrhea, bacterial and fungal infections.

scholarly journals THE POTENTIAL OF ROBUSTA COFFEE (COFFEA CANEPHORA) AS A COLORECTAL CANCER THERAPY MODALITY: AN IN SILICO STUDY

2021 ◽  
pp. 83-87
Author(s):  
DESSY AGUSTINI ◽  
LEO VERNADESLY ◽  
DELVIANA ◽  
THEODORUS
Keyword(s):  
Colorectal Cancer ◽  
In Silico ◽  
Hydrophobic Interactions ◽  
Binding Energies ◽  
In Vivo Studies ◽  
Discovery Studio ◽  
Robusta Coffee ◽  
In Silico Study

Objectives: This research aims to determine the efficacy of compounds in robusta coffee against colorectal cancer through the inhibition of the T-cell immunoglobulin and immunoreceptor tyrosine-based inhibitory motif domain (TIGIT) receptor. Methods: This in silico study has been conducted in computing platform from June to August 2021. The selected test compounds would go through the Lipinski rule screening through the SwissADME website and the compounds that met these regulations would be docked to the TIGIT protein using AutoDock Tools and AutoDock Vina. The interactions with the highest binding energies were visualized using BIOVIA Discovery Studio 2020. The test compounds then underwent a toxicity profile analysis on the admetSAR 2.0 website. Results: All test compounds complied with the Lipinski rule. The molecular docking results showed the highest binding energy in kahweol and cafestol (−8.1 kcal/mol) compared to OMC (−7.9 kcal/mol), chlorogenic acid (−7.8 kcal/mol), caffeic acid (−6.3 kcal/mol), caffeine (−6.1 kcal/mol), trigonelline (−5.3 kcal/mol), HMF (−5.1 kcal/mol), furfuryl alcohol (−4.4 kcal/mol), and 5-fluorouracil as the comparator drug (−5.3 kcal/mol). Kahweol, cafestol, and 5-fluorouracil revealed the hydrophobic interactions and hydrogen bonds with amino acid residues in TIGIT. Kahweol and cafestol unveiled minimal toxicity prediction Conclusion: Kahweol and cafestol demonstrated the best results in inhibiting the TIGIT protein which played a role in colorectal cancer. In vitro and in vivo studies are needed to strengthen the findings of this research.

scholarly journals The potential role of caffeic acid in coffee as cyclooxygenase-2 (COX-2) inhibitor: in silico study

2019 ◽  
Vol 9 (5) ◽  
pp. 4424-4427 ◽  
Keyword(s):  
Caffeic Acid ◽  
In Silico ◽  
Positive Impact ◽  
The Body ◽  
Ligand Interaction ◽  
Discovery Studio ◽  
In Silico Study ◽  
Cox 2

Caffeic acid was formed from hydrolyzation chlorogenic acid caused roasting coffee. Caffeic acid has anti-inflammatory properties by in vitro and in vivo analysis. Inflammation is the body will be activator COX-2 as mediator inflammation. This study purpose to prediction, investigate and analyze caffeic acid as potential theuraphic to inhibit COX-2 by in silico study. The method of this research using in silico compound interaction models. COX-2 Protein data was taken from Protein Data Bank, caffeic acid from PubChem. Protein-ligand interaction docking using HEX 8.0.0. Although visualization and analysis of the molecular interactions of caffeic acid and COX-2 conducted by the Discovery Studio software 4.1. Caffeic acid is a potential therapist because easily absorbed and has high permeability. The results show that interacted between COX-2 and caffeic acid. The interactions showed by seven amino acid residues, which bind with the caffeic acid with hydrogen bond type. Energy binding formed from ligand and protein -210.23cal/mol. Interaction caffeic acid and COX-2 has a positive impact which potential as inhibitor COX-2.

scholarly journals IN SILICO STUDY OF THE ANTIMICROBIAL PROFILE OF β-CITRONELLOL: POTENTIAL AS AN ANTIFUNGAL

2019 ◽  
Vol 16 (32) ◽  
pp. 894-898
Author(s):  
D. F. SILVA ◽  
H. D. NETO ◽  
M. D. L. FERREIRA ◽  
A. A. O. FILHO ◽  
E. O. LIMA
Keyword(s):  
In Silico ◽  
Fungal Infections ◽  
In Silico Analysis ◽  
Fungal Species ◽  
In Silico Study ◽  
Pass Online ◽  
Therapeutic Alternatives ◽  
Bioactivity Profile ◽  
Silico Analysis

β-citronellol (3,7-dimethyl-6-octen-1-ol) has been exhibiting a number of pharmacological effects that creates interest about its antimicrobial potential, since several substances of the monoterpene class have already demonstrated to possess activity in this profile. In addition, the emergence of fungal species resistant to current pharmacotherapy poses a serious challenge to health systems, making it necessary to search for new effective therapeutic alternatives to deal with this problem. In this study, the antimicrobial profile of β-citronellol was analyzed. The Prediction of Activity Spectra for Substances (PASS) online software was used to study the antimicrobial activity of the β-citronellol molecule by the use of in silico analysis. In contrast, an in vitro antifungal study of this monoterpene was carried out. For this purpose, the Minimum Inhibitory Concentration (MIC) was determined by the microdilution technique in 96-well plates in Saboraud Dextrose Broth/RPMI against sensitive strains of Candida albicans, and this assay was performed in duplicate. In the in silico analysis of the antimicrobial profile, it was revealed that the monoterpene β-citronellol had a diverse antimicrobial bioactivity profile. For the antifungal activity, it presented a percentage value with Pa: 58.4% (predominant) and its MIC of 128 μg/mL, which was equivalent for all strains tested. The in silico study of the β-citronellol molecule allowed us to consider that the monoterpenoid is very likely to be bioactive against agents that cause fungal infections.

scholarly journals Effect of etoposide on grass pea DNA topoisomerase II: an in silico, in vivo, and in vitro assessments

2019 ◽  
Vol 43 (1) ◽  
Author(s):  
Aveek Samanta ◽  
Tilak Raj Maity ◽  
Sudip Das ◽  
Animesh Kumar Datta ◽  
Siraj Datta
Keyword(s):  
In Silico ◽  
Topoisomerase Ii ◽  
Cost Effective ◽  
Colchicine Treatment ◽  
Grass Pea ◽  
Dna Topoisomerase ◽  
Ammonium Sulphate Precipitation ◽  
In Silico Study

Abstract Background Etoposide is one of the most potential anti-cancerous drugs that targets topoisomerase II (topoII) and inhibits its activity by ligation with the DNA molecule. Results In silico study confirmed that the etoposide-binding sites of topoII are conserved among the plants and human. The efficacy of the drug on plant system was initially assessed using germinated grass pea (Lathyrus sativus L.) seedlings (in vivo) in relation to radicle length and mitotic index. The callus system (in vitro) was also used to elucidate the effect of etoposide on callus growth kinetics. Furthermore, it was observed that etoposide able to inhibit the division of polyploid cells induced by colchicine treatment (0.5%, 8 h). To determine the molecular interaction, topoII was isolated from young grass pea leaves using polyethylene glycol fractionation and ammonium sulphate precipitation followed by column chromatography on CM-Sephadex (C-25). The plasmid linearization assays by isolated plant topoII in the presence of etoposide significantly revealed the functional similarity of plants and human topoII. Results indicated that the effect of etoposide on plant topoII is significant. Conclusions This study may pave the way to develop a plant-based assay system for screening the topoisomerase targeted anti-cancerous drugs, as it is convenient and cost-effective.

scholarly journals Antimicrobial Peptides: a New Frontier in Antifungal Therapy

mBio ◽  
2020 ◽  
Vol 11 (6) ◽  
Author(s):  
Giuseppe Buda De Cesare ◽  
Shane A. Cristy ◽  
Danielle A. Garsin ◽  
Michael C. Lorenz
Keyword(s):  
Antimicrobial Peptides ◽  
Drug Targets ◽  
Fungal Infections ◽  
Nucleic Acid Binding ◽  
Microbial Infections ◽  
Cell Wall Inhibition ◽  
Resistance Rates ◽  
Limited Spectrum

ABSTRACT Invasive fungal infections in humans are generally associated with high mortality, making the choice of antifungal drug crucial for the outcome of the patient. The limited spectrum of antifungals available and the development of drug resistance represent the main concerns for the current antifungal treatments, requiring alternative strategies. Antimicrobial peptides (AMPs), expressed in several organisms and used as first-line defenses against microbial infections, have emerged as potential candidates for developing new antifungal therapies, characterized by negligible host toxicity and low resistance rates. Most of the current literature focuses on peptides with antibacterial activity, but there are fewer studies of their antifungal properties. This review focuses on AMPs with antifungal effects, including their in vitro and in vivo activities, with the biological repercussions on the fungal cells, when known. The classification of the peptides is based on their mode of action: although the majority of AMPs exert their activity through the interaction with membranes, other mechanisms have been identified, including cell wall inhibition and nucleic acid binding. In addition, antifungal compounds with unknown modes of action are also described. The elucidation of such mechanisms can be useful to identify novel drug targets and, possibly, to serve as the templates for the synthesis of new antimicrobial compounds with increased activity and reduced host toxicity.

New Benzodioxole-based Pyrazoline Derivatives: Synthesis and Anticandidal, In silico ADME, Molecular Docking Studies

2018 ◽  
Vol 16 (1) ◽  
pp. 82-92 ◽  
Author(s):  
Ahmet Özdemir ◽  
Belgin Sever ◽  
Mehlika Dilek Altıntop
Keyword(s):  
In Silico ◽  
Fungal Infections ◽  
Computational Study ◽  
Docking Studies ◽  
In Vivo Studies ◽  
Heme Group ◽  
In Silico Studies ◽  
Nih 3T3

Background: Azoles are commonly used in the treatment and prevention of fungal infections. They suppress fungal growth by acting on the heme group of lanosterol 14α-demethylase enzyme (CYP51), thus blocking the biosynthesis of ergosterol. </P><P> Objectives: Due to the importance of pyrazolines in the field of antifungal drug design, we aimed to design and synthesize new pyrazoline-based anticandidal agents. Methods: New pyrazoline derivatives were synthesized via the reaction of 1-(chloroacetyl)-3-(2- thienyl)-5-(1,3-benzodioxol-5-yl)-2-pyrazoline with aryl thiols. These compounds were evaluated for their in vitro antifungal effects on Candida species. Docking studies were performed to predict the affinity of the most effective anticandidal agents to substrate binding site of CYP51. Furthermore, MTT assay was performed to determine the cytotoxic effects of the compounds on NIH/3T3 mouse embryonic fibroblast cell line. A computational study for the prediction of ADME properties of all compounds was also carried out. Results: Compounds 5, 8, 10 and 12 were found as the most potent anticandidal agents against Candida albicans and Candida glabrata in this series with the same MIC values of ketoconazole and they also exhibited low toxicity against NIH/3T3 cells. Docking results indicated that all these compounds showed good binding affinity into the active site of CYP51. In particular, chloro substituted compounds 8 and 12 bind to CYP51 through direct coordination with the heme group. According to in silico studies, compound 8 only violated one parameter of Lipinski’s rule of five, making it a potential orally bioavailable agent. Conclusion: Compound 8 was defined as a promising candidate for further in vitro and in vivo studies.

Coumarins and Quinolones as Effective Multiple Targeted Agents Versus Covid-19: An in Silico Study

2021 ◽  
Vol 17 ◽  
Author(s):  
Mojgan Nejabat ◽  
Razieh Ghodsi ◽  
Farzin Hadizadeh
Keyword(s):  
Binding Affinity ◽  
In Silico ◽  
Oral Absorption ◽  
Antiviral Agent ◽  
In Vivo Studies ◽  
Reference Drug ◽  
Viral Proteases ◽  
In Silico Study

Background: The Covid-19 virus emerged a few months ago in China and infections rapidly escalated into a pandemic. Objective: To date, there is no selective antiviral agent for the management of pathologies associated with covid-19 and the need for an effective agent against it is essential. Method: In this work two home-made databases from synthetic quinolines and coumarins were virtually docked against viral proteases (3CL and PL), human cell surface proteases (TMPRSS2 and furin) and spike proteins (S1 and S2). Chloroquine, a reference drug without a clear mechanism against coronavirus was also docked on mentioned targets and the binding affinities compared with title compounds. Result: The best compounds of synthetic coumarins and quinolines for each target were determined. All compounds against all targets showed binding affinity between -5.80 to -8.99 kcal/mol in comparison with the FDA-approved drug, Chloroquine, with binding affinity of -5.7 to -7.98 kcal/mol. Two compounds, quinoline-1 and coumarin-24, were found to be effective on three targets – S2, TMPRSS2 and furin – simultaneously, with good predicted affinity between -7.54 to -8.85 kcal/mol. In silico ADME studies also confirmed good oral absorption for them. Furthermore, PASS prediction was calculated and coumarin-24 had higher probable activity (Pa) than probable inactivity (Pi) with acceptable protease inhibitory as well as good antiviral activity against Hepatitis C virus (HCV), Human immunodeficiency virus (HIV) and influenza. Conclusion: Quinoline-1 and Coumarin-24 have the potential to be used against Covid-19. Hence these agents could be useful in combating covid-19 infection after further in vitro and in vivo studies.

Inhibition of glycosidase by ursolic acid: in vitro , in vivo and in silico study

2019 ◽  
Vol 100 (3) ◽  
pp. 986-994 ◽  
Author(s):  
Jing Wang ◽  
Jiang Zhao ◽  
Yong Yan ◽  
Dong Liu ◽  
Chengtao Wang ◽  
...  
Keyword(s):  
Ursolic Acid ◽  
In Silico ◽  
In Silico Study

scholarly journals Anti-candidal effect of endophytic fungi isolated from Calotropis gigantea

2017 ◽  
Vol 65 (4) ◽  
pp. 1437 ◽  
Author(s):  
Archana Nath ◽  
Santaram Joshi
Keyword(s):  
Electron Microscope ◽  
Endophytic Fungi ◽  
Fungal Infections ◽  
Ultrastructural Changes ◽  
Diffusion Method ◽  
Potential Candidate ◽  
Calotropis Gigantea ◽  
Histopathological Studies

Candida albicans is a most common cause of fungal infections in animals and birds. Understanding the increasing resistance of C. albicans to various antifungal therapeutic agents is important to discover new anti-candidal alternatives. The present study investigated the anti-candidalpotential of five endophytic fungi extracts, isolated from the tropical ethnoveterinary plant, Calotropis gigantea. We firstly evaluated the in vitro antifungal activities of endophytic fungi extracts by the well diffusion method. Secondly, the cells of C. albicans were treated with the potent extract to observe significant ultrastructural changes. To further investigate the in vivo antifungal activity of the extract, some laboratory experiments with mice were undertaken, and posteriourly, the different organs were studied under the electron microscope for any deformities. Phomopsis asparagi showed the best anti-candidal activity with a minimum inhibitory concentration (MIC) of 46.9 µg/mL. The fungal test pathogen (C. albicans) exhibited various cell deformities when treated with the extract of P. asparagi. Histopathological studies of the vital organs of mice treated with the potent fungal extract did not show any significant pathological conditions when viewed under scanning electron microscope. Thus, P. asparagi can be a potential candidate for anti-candidal agents against C. albicans. Future studies will focus on the isolation of the bioactive components of the extract.

scholarly journals Inhibitory Perspective of New Synthesized Compounds against Angiotensin Receptor: Schrodinger-based Induced-Fit Molecular Docking

2021 ◽  
pp. 79-87
Author(s):  
Sethy Silky ◽  
Dhiman Neerupma ◽  
Garg Arun
Keyword(s):  
In Silico ◽  
Angiotensin Receptor Blockers ◽  
In Vivo Studies ◽  
Angiotensin Receptor ◽  
Standard Drug ◽  
Lipinski’S Rule ◽  
In Silico Study ◽  
Receptor Blockers

Angiotensin is a hormone that plays a key role in the development of hypertension. Angiotensin-Converting Enzyme (ACE) inhibitors and Angiotensin Receptor Blockers (ARBs) are now the most often prescribed drugs to treat hypertension. The present in silico study involves exploring the antihypertensive potentials of substituted benzimidazoles and indazole compounds ARC 36, ARC 38, ARC 45, ARC 76, and ARC 77 against the most prominent molecular target Angiotensin Receptor (PDB ID: 4YAY, XFEL structure of Human Angiotensin Receptor)using the software Schrodinger Maestro .Based on glide score, ARC 45, ARC 76 and ARC77 were having the docking score of -7.461 Kcal/mol, -7.947 Kcal/mol and -6.683 Kcal/mol which is comparable to the standard drug (Telmisartan) -5.036.The compounds were further screened for Lipinski’s rule for drug-likeliness, and ADME properties. In this study we reported compounds ARC 76 and ARC38had comparable in silico parameters to the standard dug Telmisartan and hence necessitating further in vitro and in vivo studies.

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