In Silico Analysis of Physical-Chemical Properties, Target Potential, and Toxicology of Pure Compounds from Natural Products

Abstract

Several studies have shown that pure compounds from west sumatera medicinal plants have beneficial therapeutic effects so that they are potential candidates for active pharmaceutical ingredients (API). Andalas Sitawa Fitolab has been able to produce 10 pure isolates. The development of a new drug candidate requires an in silico study to predict physicochemical properties, potential target, and toxic properties. The purpose of this study was to initially screen the structure of candidates to predict the potential the compound as an API by using big data and machine learning. The chemical structure were analyzed using software and servers. The Software used was Marvin Sketch, QSAR Toolbox, Swiss Potential Target and ChemBioDraw. Results showed that log P of compounds revealed in a range of -0.54 to 4.64, Polar Surface Area (PSA) in range of 20.23 to 315.21. Asiaticoside did not meet Lipinski's rules. Compounds with high potential hazard were catechin, curcumin, andrographolide, asiaticoside deoxyelephantopin, ethylmethoxycinnamate, alpha-mangostin and piperine. The compounds such as curcumin, alpha mangostin, plumbagin, and piperine were predicted to have spesific target proteins. This study concluded that asiaticoside compounds have a high potential hazard, if it was developed as an API.Keywords: analysis of physical-chemical properties, in silico, pure isolate, toxicology

IDENTIFICATION OF PHYSICOCHEMICAL PROPERTIES, PHARMACOKINETICS AND TOXICITY OF ACTIVE COMPOUNDS OF Kaempferia galanga RHIZOME

“…In addition, its melting point determines its solubility in water. The melting point of a compound increases with increasing molecular weight and boiling point of the compound, followed by its molecular size (Putra et al, 2020), and the melting point of crystalline compounds is determined by two factors: molecular symmetry and intermolecular interactions (Aitipamula et al, 2014). Thus, the structure of cinnamic acid was more symmetrical than that of ethyl semimat and borneol.…”

“…All the above compounds have low skin permeability because the log Kp value is >-2.5, which makes them less suitable for transdermal preparations (Gholam & Artika, 2023). Distribution profile analysis can be performed using several parameters, including VDss (log L/kg), BBB (log BB), and CNS permeability (log PS) (Putra et al, 2020). The volume of distribution is a parameter that describes the total drug dose that circulates at a concentration similar to that in blood plasma.…”

ANALISIS SIFAT FISIKOKIMIA, FARMAKOKINETIK DAN TOKSIKOLOGI PADA PERICARPIUM PALA (Myristica fragransa) SECARA ARTIFICIAL INTELLIGENCE

“…Hal ini berkaitan dengan senyawa dengan hidrofobisitas tinggi, berat molekul, fleksibilitas struktur (jumlah ikatan yang dapat diputar), serta selektivitas target yang rendah. Sebagai tambahan, senyawa yang bermuatan positif dengan kebasaan tinggi mengandung beberapa atom nitrogen yang berkorelasi dengan interaksi antar komponen tersebut (Putra, 2020).…”

“…Topology Polar surface area (TPSA) dalam kimia medisinal digunakan untuk menganalisis kemampuan obat untuk masuk kedalam sel (Tabel 2). Nilai TPSA untuk obat yang memiliki bioavaibilitas yang baik yaitu berada pada rentang 20-130 Å (Putra, 2020). Senyawa elemicin memiliki nilai PSA terendah yakni 27,69 dan yang tertinggi licarin memiliki nilai PSA 77,38 kesemuanya berada pada rentang obat yang memiliki bioavaibilitas yang baik.…”

Molecular Dynamics, Prediction of Toxicity, and Interaction of the Active Compound Caesalpinia sappan on Essential Lipids Klebsiella pneumoniae

“…The molecular docking technique uses the mechanism of putative phytochemicals to reveal their interactions and biological therapeutic capabilities in the target active site, with precise quality modeling of biomolecules, Molecular Dynamics (MD) simulation reveals the dynamic behavior of biomolecules at the atomic level [11]. Natural compound analyzed for their effects are single compounds because they are more specific to the target protein [12]. This study analyzed the chemical, physical properties, interactions between the active compounds and proteins, and molecular dynamics.…”