The protein-protein interaction network (PPIN) is essential for functional processing and mechanism of multiple complex diseases. Recently, control theory has applied to protein interaction with the aims of identify the minimum set of nodes that can drive the whole network to the desired state. Here, we use different statistic network inference methods to generate the highest-scored re-ranking gene list as the source for constructing protein-protein interaction network. Then we characterize structural controllability of directed and weighted PPINs for breast cancer stages. The maximum matching approach for controllability analysis allows classifying nodes into three categories: critical, intermittent and redundant. This leads to identifying the most important proteins as critical nodes for each stage of breast cancer. In total, 70 critical nodes as drug targets have been revealed across stages in this study.

The present research describes the components of the lavender (Lavandula angustifolia) plant extract. Lavender is a shrub native from Mediterranean region and belongs to the family Lamiaceae¹. The scientifical literature^2,3 detailed the fact that lavender flowers content anthocyanins, polyphenols, flavonoids, sugars, minerals, and tannins and essential oil (approx. 3%), which have a lot of health benefits (antioxidant, antibacterial, antimicrobial properties)^4,5, due to their components. Also, lavender oil is one of the most valuable aromatherapy oils, its anti-bacterial and anti-fungal activities due to his main components (linalool, geraniol, eucalyptol, etc)^6,7. The aim of our study was to characterize qualitative (tannins, saponins, alkaloids) and quantitative (polyphenols, flavonoids, anthocyanins) screening for phytochemical compounds and antioxidant activity of the ethanolic and hydroalcoholic extracts obtained from lavender flowers at 2 different temperatures (20°C and 45°C) using ultrasound bath. The samples were analyzed by FTIR and UV-VIS techniques. The antioxidant activity was evaluated using DPPH method. The antioxidant activity of hydroalcoholic extracts shows higher results than ethanolic extracts, regardless of the extraction temperature used. The antimicrobial activity of lavender extract was demonstrated on Candida albicans, Escherichia coli and Staphylococcus aureus. The results indicated the fact that for E. coli and C. albicans extracts 1 and 3 proven similar efficiency, but higher by spot application than disc.

REFERENCES

1. Composition, biological properties and therapeutic effects of lavender (Lavandula angustifolia L.). A review, R. PRUSINOWSKA, K.B. ŚMIGIELSKI, vol. 60, no. 2, Herba Polonica, pag. 57-66, 2014.
2. Aroma Characteristics of Lavender Extract and Essential Oil from Lavandula angustifolia Mill. Guo, P. Wang, Molecules, vol. 25, no. 5541, 14 pp, 2020.
3. Lavandula Essential Oils: A Current Review of Applications in Medicinal, Food, and Cosmetic Industries of Lavender, R. Wells, F. Truong, A.M. Adal, L.S. Sarker, S.S. Mahmoud, vol. 13, no. 10, pag 1403 – 1417, 2018.
4. Anti-infammatory efect of lavender (Lavandula angustifolia Mill.) essential oil prepared during diferent plant phenophases on THP-1 macrophages E. Pandur, A. Balatinácz, G. Micalizzi, L. Mondello, A. Horváth, K. Sipos, G. Horváth, BMC Complementary Medicine and Therapies, vol. 21, no. 287, 17 pp, 2021.
5. Toxicity assessment of Lavandula officinalis extracts in Brine Shrimp (Artemia salina), W.L. Braguini, B.B. Alves, N.V. Pires, TOXICOLOGY MECHANISMS AND METHODS, 4 pp, 2019.
6. Phytochemical Screening and Antidermatophytic Activity of Lavender Essential Oil from Saudi Arabia, S. Khayyat, M. Al-Kattan, N. Basudan, International Journal of Pharmacology, vol. 14, no. 6, pag. 802-810, 2018.
7. Chemical Composition of Two Different Lavender Essential Oils and Their Effect on Facial Skin Microbiota, Białoń, T. Krzyśko-Łupicka, E. Nowakowska-Bogdan, P.P. Wieczorek, Molecules, vol. 24, no. 18: 3270, 17 pp, 2019.

The inhibition of mineralization of urinary stone forming minerals by Tartaric acid, Glycine and natural plant extract has been investigated. The inhibition efficiency of different concentration was studied. Increased intake of glycolic acid would be helpful in urinary stone prophylaxis. Glycolic acid acts as 'protecting agent’. It has been suggested that ‘protecting agents’ perhaps withdraw the metal cation from solution, and thus increase the

degree of ‘super saturation and it is to be expected that their addition to solution containing such ions would cause a reduction in the rate of crystal growth. Crystal growth is a very complex process since both the surface and the super saturation varies continuously throughout the period of the growth. The experiment result showed that the Reservoir Dynamic Model( RDM) is more efficient than Simultaneous Dynamic Model( SDM) model for dissolution of urinary stone.

Scientific and technological advances have achieved a substantial increment in life expectancy. Unfortunately, the life extension is associated with the presence of neurodegenerative diseases. Interestingly, a common cause of these pathologies is associated with the development of abnormal proteins that induce voltage-gated anionic channel (VDAC) blocking, with a subsequent decrease in their conductance, mitochondrial dysfunction and finally neuronal apoptosis. Neuroglobin, a metalloprotein with antioxidant and antiapoptotic properties can sterically prevent their blockade and partially counteract the production of reactive species, another common cause shared by neurodegenerative pathologies. Subtle mutations of neuroglobin have been documented at advanced age, therefore neuroglobin replacement therapy was conceived as a neuroprotective therapeutic tool. In this review, we discuss the most recent findings regarding the relationship neuroglobin/VDAC in Alzheimer's disease, Huntington's disease, amyotrophic lateral sclerosis, and Parkinson's disease. Finally, we discuss some future alternatives to study the neuroglobin and VDAC interaction.

The species Clusia minor L., family Clusiaceae, belongs to a group of higher plants of high research interest due to their uses in traditional medicine. In the literature, it has been reported that the metabolites present in the species have various properties such as anti-inflammatory, antirheumatic, antiviral, antitumor and antioxidant, among others. However, few studies on its chemical and pharmacological composition can justify its potential use. For this reason, the present work aims to classify theoretically the possible anti-inflammatory, antitumor and/or antiviral activity of the compounds present in the extract of its leaves. To achieve this objective, a training series made up of 597 compounds classified according to the aforementioned pharmacological activities and a test series with the 53 compounds identified in the plant were built, which formed the basis for obtaining, by means of Linear Discriminant Analysis, of a Quantitative Structure-Activity Relationship model that achieves a 52.9 % adequate classification of the compounds included in the training series. The model obtained was considered viable taking into account the limitations of the classification according to belonging to a single group of pharmacological activity. Finally, the pharmacological classification of the compounds present in the extract of the leaves of the species Clusia minor L. was carried out, which presented, for the most part, anti-inflammatory (64.2 %) and antiviral (28.3 %) activity.

The positive effects of plants on human health have been used for centuries and are well accepted by patients to the present day. The efficacy of phytotherapeutics often results from a complex compounds composition. In addition to the usual primary metabolites (carbohydrates, minerals, fats and vitamins), Crocus sativus L. also has a number of different secondary metabolites: carotenoids, monoterpenoids, flavonoids and anthocyanins, which influence its pharmacological effects. For analysis of chemical composition of ethanolic (80%, vol/vol) extract from Crocus stigma from Ukraine were used Shimadzu Nexera X2 LC-30AD HPLC system with an ACE C18 column (250 mm×4.6 mm, 5.0 μm) in a solvent system with 0.1% acetic acid in water under gradient increase elution of acetonitrile from 5 to 95%. The detection wavelengths were at 310, 250 and 440 nm. Compounds identified based on chromatographic retention time (tR), UV spectra. The HPLC fingerprint revealed presence of crocin (more than 163 mg/g), picrocrocin (197 mg/g), safranal (146 mg/g) as major components in Crocus stigma extract. Additionally, were found apigenin, rutin, ferulic acid and caffeic acid. Using fMLF/CB-induced superoxide anion generation and elastase release assays in human neutrophils C. sativus stigma extracts inhibited fMLF/CB-induced elastase release in human neutrophils at 10 μg/mL (Inh% 17.80 and 44.70, respectively). Crocus stigma extract exerted promising anti-inflammatory activity and further evaluation is needed to understand the active ingredients responsible for the effects.

HPLC screening of pentacyclic triterpenoids (oleanolic and ursolic acids) in raw materials of ten Epilobium species (Epilobium parviflorum Schreb., Epilobium hirsutum L., Epilobium montanum L., Epilobium collinum C. C. Gmel., Epilobium roseum Schreb, Epilobium palustre L., Epilobium tetragonum L., Epilobium obscurum Schreb, Epilobium nervosum Boiss. & Buhse, Epilobium nutans F. W. Schmidt) from Ukraine were carried out. The absence of studied triterpenoids delimits E. parviflorum and E. hirsutum from other species. This distinction is not connected to climatic factors since the samples from different collection sites were tested for both species. The triterpenoid presence/absence criteria might be one of the marker in chemotaxonomic study of genus Epilobium. In the aerial part of other eight studied species ursolic acid was contained in moderate quantity (20.27±0.49 mg/100g -74.84±2.24 mg/100g) and dominated the oleanolic acid (2.03±0,05 – 32.09±0.73 mg/100g). Aerial part of E. roseum had a lowest ursolic acid content (20.27±0.49 mg/100g) and oleanolic acid was not detected in this sample. Both identified triterpenoids can contribute to anti-proliferative effect of ethanolic and nonpolar extracts of Epilobium herbs on prostate cancer cells.

Thymus webbianus Rouy (Lamiaceae) is an endemic plant known from only two populations located in the Natural Park “Penyal d'Ifac” (Calp), and in the Natural Park of Serra Gelada (Benidorm-Alfàs del Pi) in Spain. At the Spanish state level, it has been listed as "Critically Endangered", and "Vulnerable" in the Valencian Region. Moreover, its taxonomic position remains unclear, and further research on this species is needed. Therefore, this work was aimed to characterize the chemical composition in volatiles from four subpopulations located in the Natural Park “Penyal d’Ifach” through HS-SPME-GC-MS. An overall of 53 compounds were identified in these samples. Three major compounds (representing more than 5 % in peak area) were identified in all samples: β-caryophyllene (S1= 9.23 ± 0.19, S2= 6.29 ± 0.20, S3= 11.25 ± 0.74, and S4= 11.26 ± 0.34), D-limonene, (S1=5.01 ± 0.21, S2= 7.95 ± 0.34, S3= 10.54 ± 1.17, and S4= 9.22 ± 0.51), and bicyclogermacrene (S1= 5.21 ± 0.19, S2= 7.24 ± 0.79, S3= 7.07 ± 0.4, and S4= 5.37 ± 0.43). The other compounds were presented in lower amounts, and/or in a more reduced number of samples. The richness in β-caryophyllene, D-limonene, and bicyclogermacrene might be used as a marker, to separate T. webbianus from T. vulgaris. Also, the lack of thymol (a widespread terpene within the genus Thymus) could be characteristic of T. webbianus. However, given the large amount of chemotypes described for T. vulgaris this idea has to be treated with caution, and further studies on the phytochemistry of T. webbianus (including samples from T. vulgaris in the nearby, as well as samples from the natural hybrid T. ×valentinus) should be performed in order to clarify whether the chemical profile may be useful for the taxonomical arrangement of the species, and to clarify its conservation status.

In the last two decades many reports have addressed the application of artificial intelligence (AI) in the search and design of antimicrobial peptides (AMPs). AI has been represented by machine learning (ML) algorithms that use sequence-based features for the discovery of new peptidic scaffolds with promising biological activity. From AI perspective, evolutionary algorithms have been also applied to the rational generation of peptide libraries aimed at the optimization/design of AMPs. However, the literature has scarcely dedicated to other emerging non-conventional in silico approaches for the search/design of such bioactive peptides. Thus, the first motivation here is to bring up some non-standard peptide features that have been used to build classical ML predictive models. Secondly, it is valuable to highlight emerging ML algorithms and alternative computational tools to predict/design AMPs as well as to explore their chemical space. Another point worthy of mention is the recent application of evolutionary algorithms that actually simulate sequence evolution to both the generation of diversity-oriented peptide libraries and the optimization of hit peptides. Last but not least, included here some new considerations in proteogenomic analyses currently incorporated into the computational workflow for unravelling AMPs in natural sources (https://doi.org/10.3390/antibiotics11070936).

Machine learning (ML) has gained extensive attention in recent years due to its powerful data analysis capabilities. It has been successfully applied to many fields such as chemical, pharmaceutical, biological etc. This powerful tool helped the researchers to achieve several major theoretical and applied breakthroughs. Some of the notable applications in the field of computational nanotechnology are ML potentials, property prediction, and material discovery. Therefore, In this review different type of application of machine learning in nanotechnology will be discussed.