The potential of anti-malarial compounds derived from African medicinal plants, part III: an in silico evaluation of drug metabolism and pharmacokinetics profiling

Abstract

BackgroundMalaria is an endemic disease affecting many countries in Tropical regions. In the search for compound hits for the design and/or development of new drugs against the disease, many research teams have resorted to African medicinal plants in order to identify lead compounds. Three-dimensional molecular models were generated for anti-malarial compounds of African origin (from 'weakly' active to 'highly' active), which were identified from literature sources. Selected computed molecular descriptors related to absorption, distribution, metabolism, excretion and toxicity (ADMET) of the phytochemicals have been analysed and compared with those of known drugs in order to access the 'drug-likeness' of these compounds.ResultsIn the present study, more than 500 anti-malarial compounds identified from 131 distinct medicinal plant species belonging to 44 plant families from the African flora have been considered. On the basis of Lipinski's 'Rule of Five', about 70% of the compounds were predicted to be orally bioavailable, while on the basis of Jorgensen's 'Rule of Three', a corresponding >80% were compliant. An overall drug-likeness parameter indicated that approximately 55% of the compounds could be potential leads for the development of drugs.ConclusionsFrom the above analyses, it could be estimated that >50% of the compounds exhibiting anti-plasmodial/anti-malarial activities, derived from the African flora, could be starting points for drug discovery against malaria. The 3D models of the compounds have been included as an accompanying file and could be employed in virtual screening.Electronic supplementary materialThe online version of this article (doi:10.1186/s13588-014-0006-x) contains supplementary material, which is available to authorized users.

Review on natural products databases: where to find data in 2020

“…The pan-African natural products library (p-ANAPL) also needs to be cited here, as it focuses on plants used in ATM and is available as the supplementary information if its publication [111]. Three datasets, AfroCancer [112], AfroMalariaDB [113] and Afrotryp [114], available as supplementary information of their respective publications link NPs from plants used in traditional medicines to their potential targets involved in the treatment of cancer, malaria and Trypanosoma. There are then country-specific and relatively small databases for NPs extracted from ATM plants, such as the Cameroon Medicinal Natural Products database (CamMedNP) [115], Central African Medicinal Plants database (ConMedNP) [116] and the Ethiopian Traditional Medicine Database (ETM-DB) [117].…”

Identification of Novel Protein Kinase Receptor Type 2 Inhibitors Using Pharmacophore and Structure-Based Virtual Screening

“…Pharmacokinetic in silico analyses were performed for the selected molecules, using the QikProp software [ 50 ], where criteria such HOA (human oral absorption), PHOA (percentage of human oral absorption) and “stars”, which indicates the number of violations of properties values intervals reported for 95% known drugs, where considered such as described by Onguéné et al (2014) [ 51 ].…”

A primer on natural product-based virtual screening

“…-The African Antimalarial Natural Products Library (AfroMalariaDB) lists compounds with plant origins. The database can be downloaded from the electronic supplementary file of the publication as sdf file format [101,146,147].…”