Chemoinformatic Approach: The Case of Natural Products of Panama

Abstract

Chemoinformatic analysis was used to characterize a compound database of natural products from Panama and other reference collections. Data mining allowed to compare drug-likeness properties with public and commercial software and to achieve a statistical analysis of the physicochemical properties. Visualization of the chemical space in 3D indicates a high structural similarity. Molecular flexibility and complexity were evaluated using 2D descriptors, whereas the molecular scaffold was obtained using the Murcko method, and these showed few differences between the explored data set. In this chapter, we also present and discuss an example of the application of the chemoinformatic approach using the concept of modeling the activity landscape to study the structure-activity relationships (SARs) of compounds with activity against Plasmodium falciparum.

<strong></strong>LANaPD: Towards a Unified Latin America Natural Products Database

“…The high scaffold diversity is in agreement with the broad range of biological activities [28]. The most recent version of CIFPMA was compared to other NPs databases including NuBBEDB and BIOFACQUIM, drugs approved for clinical use, and synthetic compounds [29]. The comparison was made based on drug-like physicochemical properties, structural fingerprints, and molecular scaffolds.…”

“…The first disclosure of CIFPMA contained 354 compounds [28] and recently was updated to 454 molecules [29]. CIFPMA has compounds that have been tested biologically under more than 25 in vitro and in vivo bioassays.…”

“…The content, diversity analysis, as systematic structure-structure activity relationship studies of compounds in CIFPMA have been reported [28,29]. The first version with 354 molecules was compared to NuBBEDB, molecules from the Traditional Chinese Medicine database, compounds with drug indications in ChEMBL, and other reference libraries of NPs.…”

“…It was concluded that NP databases have higher structural complexity than synthetic compounds. It was also concluded that while compounds from synthetic origin have a larger proportion of aromatic atoms [29].…”

Towards a unified Latin American Natural Products Database: LANaPD

“…The first disclosure of CIFPMA contained 354 compounds [ 16 ] and recently was updated to 454 molecules [ 17 ]. CIFPMA has compounds that have been tested biologically under more than 25 in vitro and in vivo bioassays.…”