In silico database screening of potential targets and pathways of compounds contained in plants used for psoriasis vulgaris

Abstract

Reviews and meta-analyses of clinical trials identified plants used as traditional medicines (TMs) that show promise for psoriasis. These include Rehmannia glutinosa, Camptotheca acuminata, Indigo naturalis and Salvia miltiorrhiza. Compounds contained in these TMs have shown activities of relevance to psoriasis in experimental models. To further investigate the likely mechanisms of action of the multiple compounds in these TMs, we undertook a computer-based in silico investigation of the proteins known to be regulated by these compounds and their associated biological pathways. The proteins reportedly regulated by compounds in these four TMs were identified using the HIT (Herbal Ingredients' Targets) database. The resultant data were entered into the PANTHER (Protein ANnotation THrough Evolutionary Relationship) database to identify the pathways in which the proteins could be involved. The study identified 237 compounds in the TMs and these retrieved 287 proteins from HIT. These proteins identified 59 pathways in PANTHER with most proteins being located in the Apoptosis, Angiogenesis, Inflammation mediated by chemokine and cytokine, Gonadotropin releasing hormone receptor, and/or Interleukin signaling pathways. All four TMs contained compounds that had regulating effects on Apoptosis regulator BAX, Apoptosis regulator Bcl-2, Caspase-3, Tumor necrosis factor (TNF) or Prostaglandin G/H synthase 2 (COX2). The main proteins and pathways are primarily related to inflammation, proliferation and angiogenesis which are all processes involved in psoriasis. Experimental studies have reported that certain compounds from these TMs can regulate the expression of proteins involved in each of these pathways.

Apoptotic or Antiproliferative Activity of Natural Products against Keratinocytes for the Treatment of Psoriasis

“…Some clinical trials have been conducted by employing natural products to examine the effect of psoriasis mitigation. The meta-analysis of the clinical trials demonstrates that aloe vera, indigo naturalis, kukui nut oil, Mahonia aquifolium , and capsaicin are the most efficacious topical phytomedicines for treating psoriasis [56,57]. These natural products can ameliorate psoriatic lesions via the molecular mechanisms that are related to apoptosis, angiogenesis inhibition, and inflammation suppression [58].…”

Xiao-Yin-Fang Therapy Alleviates Psoriasis-like Skin Inflammation Through Suppressing γδT17 Cell Polarization

“…Danshen exhibited anti-inflammatory and anti-proliferative functions in psoriasis studies (Zhang et al, 2014;May et al, 2015). In silico screening revealed that Danshen contained compounds modulating apoptosis regulator Bcl-2, Bcl-2-Associated X, Caspase-3 along with TNF-α and Prostaglandin G/H synthase 2 (May et al, 2015). Salvianolic acid B reduced psoriatic changes by inhibiting psoriatic inflammatory and keratin markers by abolishing PI3K/Akt signaling pathway (Wang et al, 2020).…”

A Network-Based Pharmacology Study of the Herb-Induced Liver Injury Potential of Traditional Hepatoprotective Chinese Herbal Medicines

“…In order to build the compound-target interaction profiles in XCHT and Heshouwu , we analyzed the chemical compounds and protein interactions integrated from the Search Tool for Interactions of Chemicals and Proteins (STITCH) 5.0 database ( ) and Herbal Ingredients’ Targets (HIT) Database ( ), which are both databases of known and predicted interactions between chemicals and proteins. These databases were based on text mining and molecular docking technology to predict compound-protein interaction, which has been applied in the research of TCM for discovering potential active ingredients and interpreting molecular mechanisms of herbal medicines [ 46 , 47 ]. The STITCH 5.0 database can be used to study potential interactions between 300,000 phytochemicals and 2.6 million proteins curated from 1133 organisms.…”