Potential Roles of Purslane (Portulaca oleracea L.) as Antimetabolic Syndrome: A Review

SARS-CoV-2 virus has caused pandemic disease since the end of 2019. Virus transmission occurs through droplet and infects the host's respiratory tract rapidly. Viral propagation occurs through translation process of genome +ssRNA, then it being replicated forming some new body parts of virus and assemblied into virions that ready to infect. During the replication process, the translated viral genome in the form of polyprotein will be cut into smaller components by proteases, which one is 3CLpro. The presence of the 3CLpro receptor is used in drug development through in-silico molecular docking process to minimize failures before laboratory test. The antivirus compounds that used to inhibit the 3CLpro receptor are from gletang plant (Tridax procumbens Linn.). This study aim is to determine the value of binding affinity, the interaction between compounds and receptor, and the effect of drug components. The research was conducted by in-silico through the molecular docking process of 3CLpro receptor and antivirus compounds of gletang (Tridax procumbens Linn.), including betulinic acid, kaempferol and lignan. The results showed that the binding affinity of betulinic acid was -6.6 kcal/mol, kaempferol was -5.6 kcal/ mol and lignan was -5.4 kcal/mol. The interaction form of compounds and receptor was hydrogen bond, electrostatic, hydrophobic, and van der Waals. Compared to baicalein compound as a positive control with the value of binding affinity was -6.7 kcal/mol and its interaction with 3CLpro receptor, showed betulinic acid, kaempferol and lignan have smaller ability but they have the potential to inhibit the 3CLpro receptor.

Section: Resultsmentioning

confidence: 97%

The Potential of Antivirus Compounds in Gletang (Tridax procumbens Linn.) in Inhibiting 3CLpro Receptor of SARS-CoV-2 Virus by In Silico

Islamiati¹,

Suryani²,

Adawiyah³

et al. 2023

“…Mpro is a cysteine protease responsible for viral maturation and protein folding. 10,11 Various SARS-CoV-2 variants are so conserved that their mutation rates are low. 38 Some of these conserved sites are catalytic residues include Asn, Gln, and Pro.…”

Section: Resultsmentioning

confidence: 99%

“…9 Furthermore, viral RNA is translated into pp1a and pp1ab proteins then folded by proteolytic enzymes such as Mpro into nonstructural proteins (nsps). 10,11 RdRp binds to genome RNA (negative-sense) to form genome and subgenome RNA (positive sense) via replication and transcription. 12 Several therapeutic strategies of antiviral drugs have been developed today including lopinavir, baricitinib, remdesivir, and favipiravair.…”

Section: Introductionmentioning

confidence: 99%

In Silico Screening of Bioactive Compounds from Garcinia mangostana L. Against SARS-CoV-2 via Tetra Inhibitors

Aini¹,

Kharisma²,

Widyananda³

et al. 2022

The global COVID-19 pandemic caused by SARS-CoV-2 has been the resulted of massive human deaths since early 2020. The purpose of this study was to determine the potential of mangosteen (Garcinia mangostana L.) as an inhibitor of RBD spike, helicase, Mpro, and RdRp activity of SARS-CoV-2 with an in silico approach. The samples were obtained from PubChem and RCSB PDB. Analysis of the similarity of the drug was carried out with the Swiss ADME on the basis of Lipinski rule of five. Prediction of antivirus probabilities was carried out using PASS Online. Molecular screening was performed using PyRx through molecular docking. Discovery Studio was used for visualization. The bioactive compounds with the highest antiviral potential were indicated with the lowest binding affinity to the targeted proteins RBD spike, helicase, Mpro, and RdRp of SARS-CoV-2. The results indicated that mangiferin has the greatest potential as a potential antiviral. However, more research is required to validate the results of these computational predictions.

“…au/pkcsm/prediction). 19,50,51 Protein-ligand interaction and 3D molecular visualization of chemical interactions Proteins and ligands that have been prepared were imposed based on molecular docking using VinaWizard in PyRx 0.8 software. 20,44,45 The results of docking were then stored in PDB (.pdb) format while information about energy binding is stored in text (.txt) format.…”

Section: Druglikeness Analysis and Admet Analysis Of Ligandsmentioning

confidence: 99%

Nano Transdermal Delivery Potential of Fucoidan from Sargassum sp. (Brown Algae) as Chemoprevention Agent for Breast Cancer Treatment

Hamami¹,

Fai²,

Aththar³

et al. 2023

Conventional chemotherapy substances are associated with mild to severe side effects that affect both healthy and cancer cells. It is presumed to improve therapeutic efficacy in coexistence reducing chemotherapy's side effects. Fucoidan is an anticancer bioactive compound derived from Sargassum sp. that has low cytotoxic activity. The purpose of this study was to explore the effectiveness of anticancer activities of fucoidan from Sargassum sp. against breast cancer then analyze the suitability of nano transdermal patch of fucoidan and blueprint the long-term research design of nano transdermal patch as a chemoprevention agent in the chemotherapeutic management of breast cancer. This research was performed through a literature study and in silico study by imposing carbonic anhydrase IX (CA IX) as a marker of hypoxia and metastatic state of cancer cells. The results showed that the fucoidan from Sargassum sp. effectively induced apoptosis and prevented metastasis of breast cancer cells through the Bcl-2, Bcl-w, and bad pathways. Fucoidan, in addition, was predicted to inhibit CA IX by Glu4 Glu5, Leu7, Pro8, and Asp6 residues. Therefore, the delivery of fucoidan is favored to have a local effect on the site of breast cancer cells by nano transdermal patch preparations using fucoidan nanoparticle polymer. Further nano transdermal patch development as a treatment for breast cancer is suggested through the stages of formulation optimization, optimum formula activity testing, patent filing, and distribution in health services.