In silico activity and ADMET profiling of phytochemicals from Ethiopian indigenous aloes using pharmacophore models

Abstract

In silico profiling is used in identification of active compounds and guide rational use of traditional medicines. Previous studies on Ethiopian indigenous aloes focused on documentation of phytochemical compositions and traditional uses. In this study, ADMET and drug-likeness properties of phytochemicals from Ethiopian indigenous aloes were evaluated, and pharmacophore-based profiling was done using Discovery Studio to predict therapeutic targets. The targets were examined using KEGG pathway, gene ontology and network analysis. Using random-walk with restart algorithm, network propagation was performed in CODA network to find diseases associated with the targets. As a result, 82 human targets were predicted and found to be involved in several molecular functions and biological processes. The targets also were linked to various cancers and diseases of immune system, metabolism, neurological system, musculoskeletal system, digestive system, hematologic, infectious, mouth and dental, and congenital disorder of metabolism. 207 KEGG pathways were enriched with the targets, and the main pathways were metabolism of steroid hormone biosynthesis, lipid and atherosclerosis, chemical carcinogenesis, and pathways in cancer. In conclusion, in silico target fishing and network analysis revealed therapeutic activities of the phytochemicals, demonstrating that Ethiopian indigenous aloes exhibit polypharmacology effects on numerous genes and signaling pathways linked to many diseases.

GC–MS analysis, molecular docking, and pharmacokinetic studies of Multidentia crassa extracts’ compounds for analgesic and anti-inflammatory activities in dentistry

“…From the results, most of the compounds were not OCT2 substrates, entailing a lower chance of drug-herbal interaction through this mechanism. Bultum et al also evaluated plant extracts that contained compounds found in M. crassa , palmitic acid and methyl palmitate, and the ADME results were favourable for drug development benchmarks 86 . Therefore, many compounds in the M. crassa extract can be taken further for drug development.…”

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“…was accessed on a web server that displays the chemical information of the resource. Canonical Simplified Molecular Input Line Entry System (SMILES) and their biological activities were obtained by entering the chemical names of small molecules reported in A.M. 12 .…”

“…The prediction of physicochemical properties contributes to estimating drug capacity to cross the biological barriers. The widely used molecular descriptor in drug transport properties, TPSA (topological polar surface area) is the summation of the molecular surface area of polar atoms such as nitrogen, oxygen, and their attached hydrogens 12,13 .…”

“…ADME (absorption, distribution, metabolism, and excretion) studies play a vital role in drug discovery and development with the support of technology, software like SwissADME allows the prediction and compilation of ADME parameters i.e., Physiological properties, Lipophilicity, Water solubility, Pharmacokinetics, Drug likeness, Medicinal chemistry. Selective coumarins present in A.M. like umbelliferon, scopoletin, scoparone, xanthotoxol, marmesin, psoralen, imperatorin (also known as Marmelosin or marmelide), alloimperatorin, and marmin [8][9][10][11][12][13] were taken for in-silico ADME screening using SwissADME software.…”

In silico analysis of Balsaminol as anti-viral agents targeting SARS-CoV-2 main protease, spike receptor binding domain and papain-like protease receptors

“…Recent studies have shown that in silico investigations are a rapid and cost-effective medium for screening plant-derived bioactive compounds with therapeutic activity using a computational biology approach to discover new drugs and inhibitors (small molecules or ligands) against potential molecular targets of the SARS-CoV-2 virus (Bultum et al 2022). In some cases, certain drugs have been repurposed using a virtual screening approach to target SARS-CoV-2 viral proteases, with Paxlovid (nirmatrelvir-ritonavir), molnupiravir and remdesivir being approved by the Food and Drug Administration (FDA) for the treatment of hospitalised COVID-19 patients, particularly adults and children (Kushari et al 2022; Umadevia et al 2020).…”