Pharmacoinformatic Investigation of Medicinal Plants from East Africa

Abstract

Medicinal plants have widely been used in the traditional treatment of ailments and have been proven effective. Their contribution still holds an important place in modern drug discovery due to their chemical, and biological diversities. However, the poor documentation of traditional medicine, in developing African countries for instance, can lead to the loss of knowledge related to such practices. In this study, we present the Eastern Africa Natural Products Database (EANPDB) containing the structural and bioactivity information of 1870 unique molecules isolated from about 300 source species from the Eastern African region. This represents the largest collection of natural products (NPs) from this geographical region, covering literature data of the period from 1962 to 2019. The computed physicochemical properties and toxicity profiles of each compound have been included. A comparative analysis of some physico‐chemical properties like molecular weight, H‐bond donor/acceptor, logPo/w, etc. as well scaffold diversity analysis has been carried out with other published NP databases. EANPDB was combined with the previously published Northern African Natural Products Database (NANPDB), to form a merger African Natural Products Database (ANPDB), containing ∼6500 unique molecules isolated from about 1000 source species (freely available at http://african‐compounds.org). As a case study, latrunculins A and B isolated from the sponge Negombata magnifica (Podospongiidae) with previously reported antitumour activities, were identified via substructure searching as molecules to be explored as putative binders of histone deacetylases (HDACs).

Molecular Simulation-Based Investigation of Highly Potent Natural Products to Abrogate Formation of the nsp10–nsp16 Complex of SARS-CoV-2

“…The database comprises natural drugs from 617 source species and 146 families of plants, animals, bacteria and fungi from Northern and South Africa. It provides rich metadata, literature references and cross-references to major chemical databases that can be easily downloaded and constantly being updated to include data published on newly identified compounds in the Eastern African region [ 35 ]. Interestingly, this database includes compounds with anti-viral (HCV and HIV) activities, and others reported with anti-malarial anti-plasmodial properties.…”

Cheminformatics to Characterize Pharmacologically Active Natural Products

“…One of the most recent reviews is a compilation of more than 100 public NP databases from different sources that collect more than 400,000 non-redundant molecules [ 18 ]. Among the numerous NP databases in the public domain, there are initiatives to compile NPs from different geographical regions including Africa (e.g., African Natural Products Database—ANPDB) [ 19 ] and Latin America (e.g., Latin American Natural Product Database—LANaPD) [ 20 ] in a single platform.…”

“…Authors of that work concluded that compounds in BIOFACQUIM are more similar to NuBBE DB and fungi data sets. In a separate and also recent study, Simoben et al reported the drug-likeness of 1870 compounds from the EANPDB database ( Table 1 ) [ 19 ]. It was found that about 85% of the compounds in this database have drug-like features.…”

“…Simoben et al reported the ADME/Tox profile of 1870 compounds from the EANPDB database ( Table 1 ) [ 19 ]. To that end, the authors employed the free-server pkCSM-pharmacokinetics [ 61 ].…”

“…It was found that 99.7% of the molecules in EANPDB were predicted to do not interfere with the inhibition of the potassium ion (K + ) channels. It was also estimated that about 85% of compounds in EANPDB do not have hepatotoxic or skin sensitization effects [ 19 ].…”