scholarly journals Targeted specific inhibition of bacterial and Candida species by mesoporous Ag/Sn–SnO2 composite nanoparticles: in silico and in vitro investigation

RSC Advances ◽  
2022 ◽  
Vol 12 (2) ◽  
pp. 1105-1120
Author(s):  
Monica Pandey ◽  
Kirti Wasnik ◽  
Shubhra Gupta ◽  
Monika Singh ◽  
Sukanya Patra ◽  
...  
Keyword(s):  
In Silico ◽  
Candida Species ◽  
Composite Nanoparticles ◽  
Specific Inhibition ◽  
In Vitro Investigation

Mesoporous Ag/Sn–SnO2 composite nanoparticles exhibits extraordinary inhibitory properties by targeting different proteins of bacteria and Candida species which can be used to eliminate the resistance of traditional antibiotics.

In Vitro Investigation on Behavior of Pyriproxyfen Binding onto Bovine Serum Albumin by Mean of Various Spectroscopic Methodologies and In Silico

2019 ◽  
Vol 4 (40) ◽  
pp. 11626-11635 ◽  
Author(s):  
Jia‐Fei Feng ◽  
Meng Wu ◽  
Bao‐Li Wang ◽  
Song‐Bo Kou ◽  
Zhen‐Yi Lin ◽  
...  
Keyword(s):  
Bovine Serum Albumin ◽  
Serum Albumin ◽  
In Silico ◽  
Bovine Serum ◽  
In Vitro Investigation

scholarly journals Synthesis, Characterization, Biological Screening, ADME and Molecular Docking Studies of 2-Phenyl Quinoline-4-Carboxamide Derivatives

2020 ◽  
Vol 32 (5) ◽  
pp. 1151-1157 ◽  
Author(s):  
P. Raghurama Shetty ◽  
G. Shivaraja ◽  
G. Krishnaswamy ◽  
K. Pruthviraj ◽  
Vivek Chandra Mohan ◽  
...  
Keyword(s):  
Antibacterial Activity ◽  
Molecular Docking ◽  
Anticancer Activity ◽  
In Silico ◽  
Active Sites ◽  
Docking Studies ◽  
Spectrometric Analysis ◽  
Molecular Docking Studies ◽  
In Vitro Investigation

In this work, some 2-phenyl quinoline-4-carboxamide derivatives (5a-j) were synthesized via base catalyzed Pfitzinger reaction of isatin and acetophenone followed by C-N coupling reaction using POCl3 and assessed them for their in vitro antimicrobial and anticancer activity. The structure of newly synthesized compound were established by FT-IR, 1H & 13C NMR and Mass spectrometric analysis. The synthesized carboxamides were subjected to preliminary in vitro antibacterial activity as well as for antifungal activity. Results of antibacterial activity were compared with standard antibacterial (ciprofloxocin) and antifungal (fluconozole). Among the tested compounds, 5d, 5f and 5h exhibited promising activity with zone of inhibition ranging from 10 to 25 mm. Further, the anticancer activity determined using MTT assay against two cancer cell lines. Compounds 5b, 5d, 5f and 5h showed good anticancer activity among all the other derivatives. In order to correlate the in vitro results, in silico ADME and Molecular docking studies were carried out for (5a-j). ADME properties results showed that all the compounds obey rule of Five rule except 5a, 5e and 5g compound. Molecular docking studies of the synthesized compounds showed good binding affinity through hydrogen bond interactions with key residues on active sites as well as neighboring residues within the active site of chosen target proteins viz. antibacterial, antifungal and anticancer. Comparison of both results of in silico as well as in vitro investigation suggests that the synthesized compounds may act as potential antimicrobial as well as anticancer agents.

Drug repurposing for chronic myeloid leukemia: in silico and in vitro investigation of DrugBank database for allosteric Bcr-Abl inhibitors

2016 ◽  
Vol 35 (8) ◽  
pp. 1833-1848 ◽  
Author(s):  
Vivek Kumar Singh ◽  
Hsin-Huei Chang ◽  
Ching-Chuan Kuo ◽  
Hui-Yi Shiao ◽  
Hsing-Pang Hsieh ◽  
...  
Keyword(s):  
Chronic Myeloid Leukemia ◽  
In Silico ◽  
Myeloid Leukemia ◽  
Drug Repurposing ◽  
In Vitro Investigation ◽  
Drugbank Database

In Silico and In Vitro Investigation of the Antifungal Activity of Isoeugenol against Penicillium citrinum

2019 ◽  
Vol 18 (25) ◽  
pp. 2186-2196 ◽  
Author(s):  
Sávio Benvindo Ferreira ◽  
Tassiana Barbosa Dantas ◽  
Daniele de Figuerêdo Silva ◽  
Paula Benvindo Ferreira ◽  
Thamara Rodrigues de Melo ◽  
...  
Keyword(s):  
Antifungal Activity ◽  
In Silico ◽  
Antimicrobial Agents ◽  
In Silico Analysis ◽  
Penicillium Citrinum ◽  
Toxicity Tests ◽  
In Vitro Investigation ◽  
Pass Online

Introduction: This increase in the prevalence of drug-resistant pathogens occurs at a time when the discovery and development of new antimicrobial agents occur slowly. In this context, the objective of this study was to investigate the antifungal activity of isoeugenol, a phenylpropanoid, by in vitro and in silico assays against Penicillium citrinum strains. Material and Method: For in silico analysis, the software PASS online, Molinspiration and Osíris were used. For the determination of Minimum Inhibitory Concentration (MIC) and Minimal Fungicide Concentration (MFC) of isoeugenol and voriconazole were carried out using the broth microdilution technique. PASS online has shown that isoeugenol has the opportunity to present antiseptic, antifungal, antibacterial, antimycobacterial activities. Molinspiration showed that the phytoconstituent has good potential for oral bioavailability. Conclusion: In the analysis with the Osiris program, it was demonstrated that isoeugenol has low irritant and tumorigenic risk. The MIC of isoeugenol varied between 256 and 32 µg/mL, MIC50 of 64 µg/mL and MIC90 was 128 µg/mL. The MFC50, MFC90 and MFC of the isoeugenol for P. citrinum species were 64, 256 and 518 μg/mL, respectively. After analysis, it was verified that the isoeugenol have bactericidal effect against the strains of P. citrinum. After these results, it is important to discover the mechanism of action involved in the antifungal action of the compound, as well as in vitro and in vivo toxicity tests.

scholarly journals Computational and in vitro Investigation of miRNA-Gene Regulations in Retinoblastoma Pathogenesis: miRNA Mimics Strategy

2015 ◽  
Vol 9 ◽  
pp. BBI.S21742 ◽  
Author(s):  
Nalini Venkatesan ◽  
Perinkulam Ravi Deepa ◽  
Vikas Khetan ◽  
Subramanian Krishnakumar
Keyword(s):  
Cell Cycle ◽  
In Silico ◽  
Apoptotic Cell ◽  
Minimum Energy ◽  
Mirna Gene ◽  
Stem Cell Markers ◽  
Qrt Pcr ◽  
Mirna Mimic ◽  
In Vitro Investigation

Purpose Retinoblastoma (RB), a primary pediatric intraocular tumor, arises from primitive retinal layers. Several novel molecular strategies are being developed for the clinical management of RB. miRNAs are known to regulate cancer-relevant biological processes. Here, the role of selected miRNAs, namely, miR-532-5p and miR-486-3p, has been analyzed for potential therapeutic targeting in RB. Methods A comprehensive bioinformatic analysis was performed to predict the posttranscriptional regulators (miRNAs) of the select panel of genes [Group 1: oncogenes (HMGA2, MYCN, SYK, FASN); Group 2: cancer stem cell markers (TACSTD, ABCG2, CD133, CD44, CD24) and Group 3: cell cycle regulatory proteins (p53, MDM2)] using Microcosm, DIANALAB, miRBase v 18, and REFSEQ database, and RNA hybrid. The expressions of five miRNAs, namely, miR-146b-5p, miR-532-5p, miR-142-5p, miR-328, and miR-486-3p, were analyzed by qRT-PCR on primary RB tumor samples (n = 30; including 17 invasive RB tumors and 13 noninvasive RB tumors). Detailed complementary alignment between 5’ seed sequence of differentially expressed miRNAs and the sequence of target genes was determined. Based on minimum energy level and piCTAR scores, the gene targets were selected. Functional roles of these miRNA clusters were studied by using mimics in cultured RB (Y79, Weri Rb-1) cells in vitro. The gene targets (SYK and FASN) of the studied miRNAs were confirmed by qRT-PCR and western blot analysis. Cell proliferation and apoptotic studies were performed. Results Nearly 1948 miRNAs were identified in the in silico analysis, From this list, only 9 upregulated miRNAs (miR-146b-5p, miR-305, miR-663b, miR-299, miR-532-5p, miR-892b, miR-501, miR-142-5p, and miR-513b) and 10 downregulated miRNAs (miR-1254, miR-328, miR-133a, miR-1287, miR-1299, miR-375, miR-486-3p, miR-720, miR-98, and miR-122*) were found to be common with the RB serum miRNA profile. Downregulation of five miRNAs (miR-146b-5p, miR-532-5p, miR-142-5p, miR-328, and miR-486-3p) was confirmed experimentally. Predicted common oncogene targets (SYK and FASN) of miR-486-3p and miR-532-5p were evaluated for their mRNA and protein expression in these miRNA mimic-treated RB cells. Experimental overexpression of these miRNAs mediated apoptotic cell death without significantly altering the cell cycle in RB cells. Conclusion Key miRNAs in RB pathogenesis were identified by an in silico approach. Downregulation of miR-486-3p and miR-532-5p in primary retinoblastoma tissues implicates their role in tumorigenesis. Prognostic and therapeutic potential of these miRNA was established by the miRNA mimic strategy.

scholarly journals In vitro investigation of metabolic fate of α-mangostin and gartanin via skin permeation by LC-MS/MS and in silico evaluation of the metabolites by ADMET predictor™

2020 ◽  
Vol 20 (1) ◽  
Author(s):  
P. Rukthong ◽  
N. Sereesongsang ◽  
T. Kulsirirat ◽  
N. Boonnak ◽  
K. Sathirakul
Keyword(s):  
In Silico ◽  
Skin Infection ◽  
Oxidation Process ◽  
Skin Permeation ◽  
Parent Compound ◽  
Molecular Structures ◽  
In Vitro Investigation ◽  
In Vitro Skin Permeation ◽  
Human Epidermal Keratinocyte

Abstract Background Mangosteen, Garciniam angostana L., is a juicy fruit commonly found in Thailand. The rinds of Garciniam angostana L.have been used as a traditional medicine for the treatment of trauma, diarrhea and skin infection. It is also used in dermatological product such as in cosmetics. The mangosteen pericarp can be used to extract valuable bioactive xanthone compounds such as α-mangostin and gartanin. This study is aimed to predict the metabolism of α-mangostin and gartanin using in silico and in vitro skin permeation strategies. Methods Based on their 2D molecular structures, metabolites of those compounds were predicted in silico using ADMET Predictor™. The Km and Vmax, for 5 important recombinant CYP isozymes 1A2, 2C9, 2C19, 2D6 and 3A4 were predicted. Moreover, the in vitro investigation of metabolites produced during skin permeation using human epidermal keratinocyte cells, neonatal (HEKn cells) was performed by LC-MS/MS. Results It was found that the results derived from in silico were in excellent alignment with those obtained from in vitro studies for both compounds. The prediction referred that gartanin and α-mangostin were the substrate of CYP1A2, 2C9, 2C19 and 3A. In the investigation of α-mangostin metabolites by LC-MS/MS system, the MW of the parent compound was increased from 411.200 to 459.185 Da. Therefore, α-mangostin might be metabolized via tri-oxidation process. The increased molecular weight of parent compound (397.200 to 477.157 Da) illustrated that gartanin might be conjugated to sulfated derivatives. Conclusions In all the studies, α-mangostin and gartanin were predicted to be. metabolized via phase I and phase II metabolism (sulfation), respectively.

scholarly journals In-silico and in-vitro investigation of a photonic monitor for intestinal perfusion and oxygenation

2017 ◽  
Vol 8 (8) ◽  
pp. 3714 ◽  
Author(s):  
Mitchell B. Robinson ◽  
Ryan J. Butcher ◽  
Mark A. Wilson ◽  
M. Nance Ericson ◽  
Gerard L. Coté
Keyword(s):  
In Silico ◽  
Intestinal Perfusion ◽  
In Vitro Investigation

scholarly journals In Vitro Investigation of Antifungal Activity of Allicin Alone and in Combination with Azoles Against Candida Species

2009 ◽  
Vol 169 (4) ◽  
pp. 287-295 ◽  
Author(s):  
Alireza Khodavandi ◽  
Fahimeh Alizadeh ◽  
Farzad Aala ◽  
Zamberi Sekawi ◽  
Pei Pei Chong
Keyword(s):  
Antifungal Activity ◽  
Candida Species ◽  
In Vitro Investigation

Isothymusin, a Potential Inhibitor of Cancer Cell Proliferation: An In Silico and In Vitro Investigation

2020 ◽  
Vol 20 (21) ◽  
pp. 1898-1909
Author(s):  
Shilpi Singh ◽  
Priyanka Kumari ◽  
Yusuf Hussain ◽  
Suaib Luqman ◽  
Abha Meena ◽  
...  
Keyword(s):  
Cancer Cell ◽  
In Silico ◽  
Radical Scavenging ◽  
Redox Activity ◽  
Breast Adenocarcinoma ◽  
Ocimum Sanctum ◽  
Breast Cancer Cell Lines ◽  
In Vitro Investigation ◽  
In Silico Studies

Background: Since centuries plant-based compounds are known for the treatment of cancer in both traditional and contemporary medicine. The problems like target non-specificity and toxicity are well-known regarding anticancer drugs. Therefore, target specific search of novel entities is constant. Isothymusin is a dimethoxy, trihydroxy flavone present in plants like Ocimum sanctum, and Limnophilla geoffrayi. There are limited reports available on the anticancer potential of isothymusin. Objectives: The effects of isothymusin on redox status, cell cytotoxicity, and targets involved in the promotion and progression of the cancer cells have been investigated. Methods: Antiproliferative efficacy was evaluated by MTT, Neutral Red Uptake, and Sulforhodamine-B assays. The spectrophotometric methods were adopted to study the effect against selected targets. Redox activity was assessed by in vitro antioxidant assays and the interaction study, ADMET profiling, and toxicity assessments were done in silico. Results: Isothymusin scavenges the radicals, i.e., DPPH and nitric oxide with moderate ferric reducing potential. It affected the proliferation of leukemia, colon, skin, and breast cancer cell lines by more than 50% but moderately affected prostate, kidney, lung, hepatic, and breast adenocarcinoma (up to 48%). Isothymusin inhibited the enzymes associated with the promotion stage of cancer, including cycloxygenase- 2 and lipoxygenase-5. Additionally, it also inhibited the activity of proliferation markers like cathepsin- D, dihydrofolate reductase, hyaluronidase, and ornithine-decarboxylase. Besides, in silico studies supported the in vitro enzyme inhibition assays outcome. Toxicity studies showed promising results of chemical descriptors and non-skin-irritant, moderate ocular-irritancy, and in vitro Ames test confirmed non-mutagenic nature. Conclusion: Isothymusin showed radical scavenging and anti-proliferative activities, which may be taken up as a phytochemical lead for the synthesis of analogues possessing enhanced anticancer potential.

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