Towards a unified natural products library from African medicinal plants Fidele Ntie-Kang1,2*, Stefan Günther3, Wolfgang Sippl2 , Luc Meva’a Mbaze4 1
Department of Chemistry, University of Buea, Buea, South West Region, Cameroon Institut für Pharmazie, Martin-Luther University of Halle-Wittenberg, Halle, 06120, Germany 3 Institut für Pharmazeutische Wissenschaften, Universität Freiburg, Freiburg, 79104, Germany 4 Department of Chemistry, University of Douala, Douala, Littoral Region, Cameroon 2
*Email address of corresponding author (
[email protected] or
[email protected]) We have previously developed a 3D virtual screening library of >3,000 compounds derived from Central African flora [1,2] and evaluated the pharmacokinetics profile [3]. This work has been extended to include West Africa [4], North Africa and Southern Africa, as well as a small library of compounds with remarkable potencies from African flora [5], including antimycobacterial infections, malaria, onchocerciasis and cancer [6]. In this work, we present an SQL platform for searching natural products for drug discovery from African medicinal plants. Data has been collected from major natural products journals and PhD theses from university libraries. The unified library contains > 5,000 unique structures from all regions of the African continent. The known uses of the plant species in African Traditional Medicine (ATM) have been previously related with the measured biological activities of the isolated plant metabolites [7]. Apart from the pan-African natural products library [8], each compound in this library is linked to known biological activities, as well as several physicochemical properties that can be used to evaluate drug-likeness. 3D structures are available for virtual screening purposes and each compound was classified to a chemical class, known biological activities and the plant species from which the compound was originally isolated. All compounds are available for download, thus the present data supports computer-aided drug design (CADD) and virtual screening (VS) campaigns. [1] Ntie-Kang F, et al.: CamMedNP: Building the Cameroonian 3D structural natural products database for virtual screening. BMC Complement Altern Med 2013, 13:88. [2] Ntie-Kang F, et al.: ConMedNP: A natural product library from medicinal plants in Central Africa. RSC Adv 2014, 4:409-419. [3] Ntie-Kang F, et al.: In silico drug metabolism and pharmacokinetic profiles of natural products from medicinal plants in the Congo Basin. In Silico Pharmacol 2013, 1:12. [4] Ntie-Kang F, et al.: The uniqueness and therapeutic value of natural products from West African medicinal plants, part II: Terpenoids, geographical distribution, drug discovery. RSC Adv 2014, 4:35348-35370. [5] Ntie-Kang F, et al.: AfroDb: A select highly potent and diverse natural product library from African medicinal plants. PLoS ONE 2013, 8:e78085. [6] Ntie-Kang F, et al.: Molecular modeling of potential anticancer agents from African medicinal plants. J Chem Inf Model 2014, 54:2433-2450. [7] Zofou D, et al.: Bioactive natural products derived from the Central African flora against neglected tropical diseases and HIV. Nat Prod Rep 2013, 30:1098-1120. [8] Ntie-Kang F, et al.: Virtualizing the p-ANAPL library: A step towards drug discovery from African medicinal plants. PLoS ONE 2014, 9:e90655.
