Evaluating the inhibitory potential of Withania somnifera on platelet aggregation and inflammation enzymes: An in vitro and in silico study

The influence of the flow environment on platelet aggregation is not fully understood in high-shear thrombosis. The objective of this study is to investigate the role of a high shear rate in initial platelet aggregation. The haemodynamic conditions in a microfluidic device are studied using cell-based blood flow simulations. The results are compared with in vitro platelet aggregation experiments performed with porcine whole blood (WB) and platelet-rich-plasma (PRP). We studied whether the cell-depleted layer in combination with high shear and high platelet flux can account for the distribution of platelet aggregates. High platelet fluxes at the wall were found in silico . In WB, the platelet flux was about twice as high as in PRP. Additionally, initial platelet aggregation and occlusion were observed in vitro in the stenotic region. In PRP, the position of the occlusive thrombus was located more downstream than in WB. Furthermore, the shear rates and stresses in cell-based and continuum simulations were studied. We found that a continuum simulation is a good approximation for PRP. For WB, it cannot predict the correct values near the wall.

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Prospects of Wedelolactone as a Chemotherapeutic Agent in Gynecological Cancers; Clue From its In Vitro and In Silico Investigation

Current Computer - Aided Drug Design ◽

10.2174/1573409915666191015113134 ◽

2020 ◽

Vol 16 (4) ◽

pp. 365-375

Author(s):

Sadia Sarwar ◽

Tauqeer Amed ◽

Neelum Gul Qazi ◽

Jun Qing Yu ◽

Fazlul Huq

Keyword(s):

Alkaline Phosphatase ◽

Cell Lines ◽

In Silico ◽

Topoisomerase Ii ◽

Tumor Models ◽

Growth Inhibitory ◽

In Silico Study ◽

Inhibitory Potential ◽

Mcf 7

Background: Identification and development of new drug candidates to be used singly or in combination therapy is critical in anticancer research. In recent years, accumulating evidence encouraged us to investigate the anti-proliferative effects of a small and emerging phytochemical Wedelolactone (WDL) in estrogen-dependent and independent multiple gynecological tumor models. Objective: The aim of this study was to investigate the growth inhibitory effect of WDL on estrogen- dependent and independent gynecological cell lines and to explore its inhibitory potential towards key targets through in silico study. Methods: Cytotoxicity of WDL was investigated in human breast and ovarian cancer cell lines (MCF-7 and SKOV3) through 3-(4,5-Dimethyl-2-thiazolyl)-2, 5-diphenyl-2H-tetrazolium bromide (MTT) reduction assay. Epigallocatechingallate (EGCG) was used as reference natural compound while cisplatin was taken as a standard clinical agent. Both WDL and EGCG in combination with cisplatin were also evaluated for their combined growth inhibitory potential in MCF-7 cells. WDL was also evaluated in silico against key factors including braf kinases, CDPK, ERα, aromatase, topoisomerase II and dihydrofolate reductase (DHFR) playing pivotal roles in driving multiple tumors. Results and Discussion: The IC50 value of WDL was 25.77 ± 4.82 μM and 33.64 ± 1.45 μM in MCF-7 and SKOV-3 respectively. The binding energy order was as follows; WDL: DHFR >Braf kinases > CDPK; aromatase > topoisomerase II> ERα > NFkB > alkaline phosphatase; EGCG dihydrofolatereductase (DHFR) > aromatase >CDPK > topoisomerase II > braf kinases > alkaline phosphatase > CDPK > ERα > NFkB. Conclusion: We identified WDL as a cytotoxic agent in breast and ovarian tumor models with the potential to inhibit multiple targets in the oncogenic pathway including estrogen receptor ERα, as depicted through its in silico study. Based on our own research findings and from literature evidence, we conclude that further research should be encouraged to investigate different aspects of wedelolactone as an additional agent to be combined with antiestrogen/endocrine therapy.

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In vitro and in silico xanthine oxidase inhibitory potential of Benzofuran isolated from Viburnum grandiflorum Wall. Ex DC

South African Journal of Botany ◽

10.1016/j.sajb.2021.01.010 ◽

2021 ◽

Author(s):

Muhammad Alam ◽

Ghias Uddin ◽

Umer Rashid ◽

Abdur Rauf ◽

Muslim Raza ◽

...

Keyword(s):

Xanthine Oxidase ◽

In Silico ◽

Inhibitory Potential

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C0135 In vitro and in silico study of the effect of crocin and safranal on human plasma coagulation

Thrombosis Research ◽

10.1016/j.thromres.2012.08.174 ◽

2012 ◽

Vol 130 ◽

pp. S167

Author(s):

Maria Ditsa ◽

George Geromihalos ◽

Eleftheria Tragoulia ◽

Dimitra Markala ◽

Chrisa Meleti ◽

...

Keyword(s):

Human Plasma ◽

In Silico ◽

Plasma Coagulation ◽

In Silico Study

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Synthesis, in vitro anticancer activity and in silico study of new disubstituted thiazolidinedione derivatives

Medicinal Chemistry Research ◽

10.1007/s00044-013-0902-z ◽

2014 ◽

Vol 23 (6) ◽

pp. 3220-3226 ◽

Cited By ~ 10

Author(s):

Moacyr Jesus Barreto de Melo Rêgo ◽

Marina Rocha Galdino-Pitta ◽

Daniel Tarciso Martins Pereira ◽

Juliana Cruz da Silva ◽

Marcelo Montenegro Rabello ◽

...

Keyword(s):

Anticancer Activity ◽

In Silico ◽

In Silico Study

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

Periódico Tchê Química ◽

10.52571/ptq.v16.n32.2019.912_periodico32_pgs_894_898.pdf ◽

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.

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