cheML.io: an online database of ML-generated molecules

Several recent ML algorithms for de novo molecule generation have been utilized to create an open-access database of virtual molecules. The algorithms were trained on samples from ZINC, a free database of commercially available compounds. Generated molecules, stemming from 10 different ML frameworks, along with their calculated properties were merged into a database and coupled to a web interface, which allows users to browse the data in a user friendly and convenient manner. ML-generated molecules with desired structures and properties can be retrieved with the help of a drawing widget. For the case of a specific search leading to insufficient results, users are able to create new molecules on demand. These newly created molecules will be added to the existing database and as a result, the content as well as the diversity of the database keeps growing in line with the user''s requirements.

Several recent ML algorithms for de novo molecule generation have been utilized to create an open-access database of virtual molecules.     

Sex-Positivity,Medical Mistrust,and PrEP Conspiracy Beliefs Among HIV-Negative Cisgender Black Sexual Minority Men in Atlanta,Georgia

Because the public health response to the disproportionate HIV burden faced by Black sexual minority men (BSMMM) has focused on sexual risk reduction and disease prevention, other vital components of sexual health (e.g., intimacy, pleasure, benefits of sex) have been often overlooked. Sex-positive describes a more open, holistic approach toward sex and sexuality that prioritizes these other components, though such an approach is rarely applied to BSMM's sexual health. For sex-positive BSMM, risk/preventive discourse may foster or exacerbate medical mistrust as a reaction to the dissonance between how these men view sexual health and how the medical establishment views it, which may discourage sexual healthcare-seeking. We assessed sex-positivity and its association with medical mistrust and PrEP conspiracy beliefs among 206 HIV-negative cisgender BSMM in Atlanta, Georgia. We performed exploratory factor analytic procedures on responses to a sex-positivity scale, followed by multivariable linear regressions to determine sex-positivity’s associations with medical mistrust and PrEP conspiracy beliefs. We extracted two sex-positivity factors: sexual freedom (α?=?0.90), reflecting openness toward casual sex and rejection of sexual mores, and essence of sex (α?=?0.77), reflecting the intimate, relational, and pleasurable qualities of sex. Sexual freedom was independently associated with perceived provider deception (β?=?0.19, CI?=?0.04, 0.34). Essence of sex was independently associated with PrEP conspiracy beliefs (β?=?0.16, CI?=?0.02, 0.31) and marginally associated with perceived provider deception (β?=?0.14, CI?=???0.00, 0.29). Healthcare providers and public health practitioners may cultivate greater trust with BSMM by incorporating a sex-positive approach into patient/participant interactions, clinical decision-making, and interventions. Improving access to sexual pleasure acknowledges BSMM’s right to optimal, holistic sexual health.

     

Wound healing acceleration effect of endemic Ononis species growing in Turkey

Aim of the study

Ononis L. species have been used for healing of wounds, eczema and rheumatic complaints, against skin cancer and lesions and topically used as antiseptic and antimicrobial agent in folk medicine. In the present study, the aqueous and methanolic extracts of three endemic Ononis species growing in Turkey, including Ononis sessilifolia Bornm., Ononis basiadnata Hub.-Mor. and Ononis macrosperma Hub.-Mor. were assessed for their in vivo wound healing and anti-inflammatory activities.

Materials and methods

In vivo wound healing activities of the plants were evaluated by using linear incision and circular excision experimental models subsequently histopathological analysis. The healing potential was comparatively assessed with a reference ointment Madecassol^®, which contains 1% extract of Centella asiatica. In vivo inhibitory effect of the extracts on acetic acid-induced increase in capillary permeability was studied for the assessment of anti-inflammatory activity.

Results

The aqueous and ethanolic extracts of the aerial parts of O. macrosperma demonstrated the highest activity in both wound models and significant anti-inflammatory activity in acetic acid-induced increase in capillary permeability test. Furthermore, ethanolic extract of the aerial parts of O. sessilifolia showed anti-inflammatory effect but was devoid of wound healing activity. The rest of the species did not show remarkable wound healing effect. Ethyl acetate fraction of O. macrosperma ethanolic extract demonstrated significant but reduced wound healing activity, which revealed a possible combined effect. The results of histopathological examination supported the outcome of linear incision and circular excision wound models.

Conclusion

The experimental study revealed that the aerial parts of O. macrosperma display remarkable wound healing and anti-inflammatory activities.     

Antioxidant properties of some medicinal plants: Prangos ferulacea (Apiaceae), Sedum sempervivoides (Crassulaceae), Malva neglecta (Malvaceae), Cruciata taurica (Rubiaceae), Rosa pimpinellifolia (Rosaceae), Galium verum subsp. verum (Rubiaceae), Urtica dioica (Urticaceae)

Antioxidant and 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging activities, reducing powers and the amount of total phenolic compounds of aqueous and/or methanolic extracts of some medicinal plants used in Eastern Turkey were studied. These plants are Prangos ferulacea (CASIR), Sedum sempervivoides (HOROZ LELESI), Malva neglecta (EBEMGUMECI), Cruciata taurica (SARILIK OTU), Rosa pimpinellifolia (KOYUN GOZU), Galium verum subsp. verum (MADAVUR OTU), Urtica dioica (ISIRGAN). The highest peroxidation inhibitions were shown by aqueous extracts of C. taurica and R. pimpinellifolia (IC(50): 0.00022 mg/l and IC(50): 23 mg/l, respectively). However, the highest DPPH radical scavenging activity, reducing power and the amount of phenolic compounds were shown by R. pimpinellifolia. The lowest antioxidant properties were shown by aqueous extract of M. neglecta.     

Stigma and Conspiracy Beliefs Related to Pre-exposure Prophylaxis (PrEP) and Interest in Using PrEP Among Black and White Men and Transgender Women Who Have Sex with Men

The HIV/AIDS epidemic in the US continues to persist, in particular, among race, sexual orientation, and gender minority populations. Pre-exposure prophylaxis (PrEP), or using antiretroviral medications for HIV prevention, is an effective option, but uptake of PrEP has been slow. Sociocultural barriers to using PrEP have been largely underemphasized, yet have the potential to stall uptake and, therefore, warrant further understanding. In order to assess the relationships between potential barriers to PrEP (i.e., PrEP stigma and conspiracy beliefs), and interest in PrEP, Black men and transgender women who have sex with men (BMTW, N = 85) and White MTW (WMTW, N = 179) were surveyed at a gay pride event in 2015 in a large southeastern US city. Bivariate and multivariate logistic regression analyses were completed to examine factors associated with PrEP interest. Among the full sample, moderate levels of PrEP awareness (63%) and low levels of use (9%) were observed. Believing that PrEP is for people who are promiscuous (stigma belief) was strongly associated with lack of interest in using PrEP, and individuals who endorsed this belief were more likely to report sexual risk taking behavior. Conspiracy beliefs related to PrEP were reported among a large minority of the sample (42%) and were more frequently reported among BMTW than WMTW. Given the strong emphasis on the use of biomedical strategies for HIV prevention, addressing sociocultural barriers to PrEP access is urgently needed and failure to do so will weaken the potential benefits of biomedical prevention.     

Inhibitory effect of traditional Turkish folk medicines on aldose reductase (AR) and hematological activity, and on AR inhibitory activity of quercetin-3-O-methyl ether isolated from Cistus laurifolius L

The inhibitory effects of 40 extracts prepared from 38 traditional Turkish folk medicines on human aldose reductase (h-AR) and hematological activity were investigated. Seven plants containing 5 species of Cistus genus exhibited a potent inhibition of h-AR. Ferulago amani (root) inhibited the platelet aggregation induced by sodium arachidonate, while C. laurifolius (fruit) was found to possess strong inhibition in the blood coagulation assay. An AcOEt extract derived from the leaf of C. laurifolius was purified to isolate three known flavonoids. The activity of one, quercetin-3-O-methyl ether, was found to be as potent as that of eparlestat, which is known to be a remedy for treating complications associated with diabetes.     

Antimicrobiological Studies on Turkish Cistus. Species

ABSTRACT

The genus Cistus. L., mainly growing in the Mediterranean region, is represented by five species in Turkey: C. creticus. L., C. laurifolius. L., C. monspeliensis. L., C. parviflorus. Lam., and C. salviifolius. L. In this study, in vitro. antimicrobial activity of water, methanol, chloroform, ethyl acetate, and buthanol extracts, prepared from dried and powdered leaves and the fruits of the five Cistus. species, were investigated by the disk diffusion method against the following microorganisms: Staphylococcus aureus. (ATCC 29213 and ATCC 25923), Streptococcus faecalis. (ATCC 29212), Bacillus subtilis. (ATCC 6633), Bacillus cereus. (RSKK 1122), Pseudomonas aeruginosa. (ATCC 27853), Escherichia coli. (ATCC 25922), and Candida albicans. (ATCC 10231). Chloroform, ethyl acetate, butanol, and the remaining aqueous extracts, obtained from the fractionation of methanol extract, were also tested. All of the extracts showed some activity against B. subtilis. and B. cereus.. Lyophylized extracts showed the highest activity against Staphylococcus aureus. 25923 and 29213. Buthanol extracts of the leaves and fruits of C. creticus. showed the highest activity. Extracts of all Cistus. species did not show any activity against Pseudomonas aeruginosa. and Candida albicans..