Pharmacoinformatics Analysis Reveal Flavonoids and Diterpenoids from Andrographis Paniculata and Thespesia Populnea as Potential Modulators of Hepatitis B Virus Induced Hepatocellular Carcinoma

Herbs are widely utilized in the Western Ghats region of India to treat liver diseases and viral infections. However, such practices lack scientific evidence at the molecular level and may often pose adverse drug reactions. Thus, by this study we intend to identify phytocompounds having druggability and non-toxic profiles with potential activity against HBV-induced HCC. To startwith, the details of phytocompounds in traditionally utilized herbs in Western Ghats region were collated from chemical databases and publications. The druggability and toxicity of these compounds were predicted using MolSoft and ADVERpred, respectively. The probable targets of these phytocompounds were predicted using BindingDB. Moreover, compound-gene set pathways, cellular processes, and functional enrichment analysis were also performed using STRING and KEGG pathway databases. Subsequently, Herb-compound-target-disease pathway networks were constructed using Cytoscape 3.6.1. The potential hub protein was virtually screened against ligand dataset using POAP pipeline. Finally, molecular dynamics (MD) simulations of the most potential protein-ligand complexes were performed in triplicate using Desmond 6.1v. Amongst 274 compounds from 16 herbs studied, 36 showed drug likeness with nontoxic properties, and were also predicted to modulate 16 potential targets involved in the pathogenesis of HBV-induced HCC. Among all the molecules screened, flavonoids and diterpenoids from Andrographis paniculata and Thespesia populnea scored the highest edge count via modulating multiple targets and pathways. Moreover, molecular docking and MD simulation (100ns) also inferred that the top ranking Andrographin and Gossypetin to exhibit stable intermolecular interactions with EGFR protein, which was identified as highly connected hub protein in the constructed network. All these findings are suggestive of these moieties as potential therapeutics for targeting HBV-associated HCC sans adverse drug reactions.

The Effect of Thespesia populnea Against Plasmodium falciparum Enoyl Acyl Carrier Protein Reductase Receptor by Study In Silico

Indonesia is a country that has abundant natural resources; one of them is the Baru laut plant which is the latest breakthrough because it has an active substance that can be used as an anti-malaria medicine. It is very beneficial because there has been a case of resistance of artemisinin derivatives in Indonesia. The purpose of this study was to determine the potential of active compounds in Baru laut plants (Thespesia populnea (L.) Soland ex. Correa) against the Plasmodium falciparum enoyl acyl carrier protein reductase receptor in P. falciparum through in silico studies. This research is purely experimental using the One-Shot Experimental Study research design method. Observations were only made once between the variables studied through three analyzes, namely prediction analysis of active compound content, prediction analysis of the mechanism of action of active compound content, and prediction analysis of ADME active compound. The study results show that there are three active compounds in Baru laut plants that have antimalarial potential. The three compounds include gossypol, linoleic acid, and beta-sitosterol, have their respective potential in becoming a malaria drug. This study concludes that Baru laut plants have potential as anti-malaria drugs.

Thespesia populnea (portia tree).

A small to medium-sized evergreen tree, with a rather dense crown and spreading branches (Troup et al., 1975) which reaches about 18 m in height. It has showy, bell-shaped yellow flowers, long-petioled, heart-shaped leaves, and a tough, fibrous bark. It is indigenous to tropical Asia, but has been widely planted throughout tropical regions, including Africa, and coastal woodlands in the Caribbean and elsewhere in the Neotropics. The seed floats in sea water, and can remain viable in sea water for more than a year, making natural distribution by sea currents possible (Nakanishi, 1989). It prefers well-drained sandy, gravelly and rocky soils derived from coral limestone and volcanic parent materials, and it is salt-tolerant (Desale et al., 1989). It is often found close to, but not growing in, mangrove forests which are occasionally inundated, or on saline sands behind mangrove forests (Siddiqi et al., 1995; Sosef et al., 1998; Morton, 1976). In India growth is reported to be rapid, and it flowers and fruits throughout the year (Sosef et al., 1998). In the Caribbean, flowering occurs primarily from April to January (Parrotta, 1994). T. populnea can be easily raised from seed and from cuttings, usually branch or shoot cuttings up to 2 m in length and 10 cm in diameter, although smaller cuttings are generally preferred (Parrotta, 1994). In India it is often planted to consolidate bunds and ridges in aqua-silvicultural systems for prawn production, or along the coast as protection against erosion (Latiff and Faridah Hanum, 1997; Harikrishnan, 1993). It produces a fine-grained, durable wood (density 400 to 770 kg/cubic metre at 15% moisture content), with a red-brown to dark brown heartwood and a sharply differentiated white sapwood. The wood is valued for furniture, flooring, musical instruments, mouldings, utensils and vehicle bodies. The wood is durable under water, and is therefore used for boat-building. The bark is also utilized for caulking and rope. The wood and a yellow gum from the fruits and flowers yield a dye, and core-wood has medicinal uses. It is a sacred tree in many parts of the Pacific, often planted near temples, and is also grown as an ornamental and roadside tree. Planting T. populnea is outlawed, or strongly discouraged, in some cotton-growing areas, as it is an alternative host of several damaging cotton pests, including the cotton weevil (Anthonomus grandis grandis), the red cotton bug (Dysdercus cingulatus), the Indian dusky cotton bug (Oxycarenus laetus), and Pyroderces simplex (Parrotta, 1994).

Estrutura populacional e impactos da exótica invasora Thespesia populnea (L.) Sol. ex Corrêa sobre a vegetação nativa de mangue

RESUMO Apesar de sua riqueza biológica, o manguezal tem sido fortemente degradado. Com isso, este estudo objetivou avaliar a estrutura populacional de Thespesia populnea e seus impactos sobre a vegetação nativa de mangue. Foram contabilizados todos os indivíduos de T. populnea, aferidos o diâmetro a nível do solo, altura total e os raios da copa. Com esses dados foram calculados a densidade absoluta, o padrão de distribuição espacial e a área da copa. Já os impactos da exótica invasora sobre a vegetação de mangue foram avaliados pela equabilidade de Pielou, similaridade de Jaccard e abundância de espécies nativas. Foi visto que T. populnea possui uma alta densidade populacional e população autorregenerante. Além de possuir copa bem desenvolvida, cada estádio ontogenético apresentou padrão agregado de distribuição. Em adição, ela é capaz de provocar impactos negativos causando decréscimo na equabilidade e abundância de espécie nativas de mangue, além de alterar a similaridade florística dos sítios que invade.