Dataset Information

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

ABSTRACT:

Background

Malaria 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.

Results

In 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.

Conclusions

From 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.

SUBMITTER: Onguene PA

PROVIDER: S-EPMC4970435 | biostudies-literature | 2014 Dec

REPOSITORIES: biostudies-literature

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Publications

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

Onguéné Pascal Amoa PA Ntie-Kang Fidele F Mbah James Ajeck JA Lifongo Lydia Likowo LL Ndom Jean Claude JC Sippl Wolfgang W Mbaze Luc Meva'a LM

Organic and medicinal chemistry letters 20140905 1

<h4>Background</h4>Malaria 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 mo ...[more]

PMID: 26548985

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Dataset Information

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

Background

Results

Conclusions

Publications

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

Similar Datasets

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