Dataset Information

Assessing the pharmacokinetic profile of the CamMedNP natural products database: an in silico approach.

ABSTRACT:

Background

Drug metabolism and pharmacokinetic (DMPK) assessment has come to occupy a place of interest during the early stages of drug discovery today. Computer-based methods are slowly gaining ground in this area and are often used as initial tools to eliminate compounds likely to present uninteresting pharmacokinetic profiles and unacceptable levels of toxicity from the list of potential drug candidates, hence cutting down the cost of the discovery of a drug.

Results

In the present study, we present an in silico assessment of the DMPK profile of our recently published natural products database of 1,859 unique compounds derived from 224 species of medicinal plants from the Cameroonian forest. In this analysis, we have used 46 computed physico-chemical properties or molecular descriptors to predict the absorption, distribution, metabolism and elimination (ADME) of the compounds. This survey demonstrated that about 50% of the compounds within the Cameroonian medicinal plant and natural products (CamMedNP) database are compliant, having properties which fall within the range of ADME properties of >95% of currently known drugs, while >73% of the compounds have ?2 violations. Moreover, about 72% of the compounds within the corresponding 'drug-like' subset showed compliance.

Conclusions

In addition to the previously verified levels of 'drug-likeness' and the diversity and the wide range of measured biological activities, the compounds in the CamMedNP database show interesting DMPK profiles and, hence, could represent an important starting point for hit/lead discovery from medicinal plants in Africa.

SUBMITTER: Ntie-Kang F

PROVIDER: S-EPMC3767462 | biostudies-literature | 2013 Aug

REPOSITORIES: biostudies-literature

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Publications

Assessing the pharmacokinetic profile of the CamMedNP natural products database: an in silico approach.

Ntie-Kang Fidele F Mbah James A JA Lifongo Lydia L LL Owono Owono Luc C LC Megnassan Eugene E Meva'a Mbaze Luc L Judson Philip N PN Sippl Wolfgang W Efange Simon Mn SM

Organic and medicinal chemistry letters 20130830 1

<h4>Background</h4>Drug metabolism and pharmacokinetic (DMPK) assessment has come to occupy a place of interest during the early stages of drug discovery today. Computer-based methods are slowly gaining ground in this area and are often used as initial tools to eliminate compounds likely to present uninteresting pharmacokinetic profiles and unacceptable levels of toxicity from the list of potential drug candidates, hence cutting down the cost of the discovery of a drug.<h4>Results</h4>In the pre ...[more]

PMID: 24229455

Similar Datasets

Project description:IntroductionThere is a lack of published safety information on the use of natural health products (NHPs) for patients with chronic kidney disease (CKD) or renal transplant.ObjectiveTo create an online database to provide evidence-based safety recommendations for commonly used NHPs, specific to patients with CKD or renal transplant.MethodsNHPs used by CKD and transplant patients in British Columbia were identified from the records of the BC Provincial Renal Agency. For each NHP, several databases (MEDLINE, Embase, Lexi-Natural Products, PubMed Dietary Supplement Subset, and Natural Medicines) were searched for any information pertaining to dosage, adverse drug reactions, drug interactions, immunomodulatory effects, and pharmacokinetics in patients with renal disease. Each NHP was given 1 of 4 safety ratings: likely safe, possibly safe, possibly unsafe, and likely unsafe. An NHP was classified as "possibly unsafe" for patients with renal transplant if it had demonstrated in vitro immunomodulatory effects and/or significant interactions with transplant medications due to effects on the cytochrome P450 3A4 isozyme.ResultsOf the 19 627 BC-registered patients with renal disease (as of August 2014), 4122 (21%) were using one or more NHPs. The Herbal-CKD website (www.herbalckd.com) was created in 2015 to provide information about 47 commonly used NHPs and 2 known nephrotoxins (aristolochic acid and silver). This website provides a systematic evaluation of safety information for selected NHPs for patients with CKD (both nondialysis and dialysis-dependent) and kidney transplant. The most common NHP safety classification was "possibly safe", reflecting the paucity of studies in renal populations and the availability of safety data for the general population. Limitations of the website include difficulty in interpreting and generalizing the safety literature because most NHP formulations are not standardized, and others are combination products.ConclusionThe website www.herbalckd.com provides an easy-to-use, evidence-based tool for health care professionals to assess the safety of NHPs for CKD and transplant patients.

Dataset Information

Assessing the pharmacokinetic profile of the CamMedNP natural products database: an in silico approach.

Background

Results

Conclusions

Publications

Assessing the pharmacokinetic profile of the CamMedNP natural products database: an in silico approach.

Similar Datasets

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