Context: The COVID-19 outbreak is caused by the transmission and infection of SARS-CoV-2 at the end of 2019. It has led many countries to implement lockdown policies to prevent the viral spreading. Problems arise in a COVID-19 patient because of viral infection that leads to a systemic response in the immune system, specifically due to cytokine storm. Moreover, the antiviral drugs that have not been found. Indonesia had a variety of traditional medicines, such as is ‘jamu’. It consists of a mixture of natural ingredients such as Moringa oleifera Lam. and Curcuma longa L. Aims: To identify the activity of dual inhibitors as antiviral and anti-inflammatory agents from herbal combination compounds. Methods: Sample was collected from PubChem (NCBI, USA) and Protein Data Bank (PDB), then drug-likeness analysis using Lipinski rule of five in SCFBIO web server and bioactive probability analysis of bioactive compounds were conducted by PASS web server. Furthermore, the blind docking method was performed using PyRx 0.8 software to determine the binding activity and molecular interaction by PoseView web server and PyMol software v2.4.1 (Schrödinger, Inc, USA). Results: Cryptochlorogenic acid and curcumin have been computationally proven as dual inhibitors for antivirals by inhibiting Mpro SARS-CoV-2 and as anti-inflammatory through inhibition of NFKB1 activity. However, the results are merely computational so that it must be validated through a wet lab research. Conclusions: The combination of Moringa oleifera Lam. and Curcuma longa L. is predicted to have antiviral and anti-inflammatory activity through dual inhibitor mechanism played by cryptochlorogenic acid and curcumin.

Context: Lung cancer is a type of cancer that causes the most deaths worldwide. The most common type of lung cancer is non-small cell lung cancer (NSCLC). Sea urchin (Arbacia lixula) has high potential as an anti-NSCLC agent. Aims: To analyze the anticancer activity of peptides from A. lixula coelomic fluid in inhibiting the activity of NSCLC-related proteins. Methods: Peptide modeling was performed using the PEP-FOLD3 web server. Proteins that have a crucial role in NSCLC progression were determined using KEGG pathway database. 3D protein structures such as EGFR, PI3K, BRAF V600E, and JAK3 were taken from the RCSB PDB database. Docking was performed using Autodock Vina software. Docking results analysis was carried out using Discovery Studio 2019 software. Results: Some peptides bind to the active sites with low binding affinity. Peptide 10 binds to the active site of the EGFR with a binding affinity of -9 kcal/mol. Peptide 5 binds to the active sites of PI3K and BRAF V600E with binding affinity of -8.2 and -8.1 kcal/mol, respectively. Peptide 11 binds to the active site of JAK3 with a binding affinity of -8.1 kcal/mol. All of these peptides have lower binding affinity than ATP as the native ligand. Besides, these peptides also produce more hydrogen bonds than ATP, so they are predicted to be more stable. Conclusions: Peptides 10, 5, and 11 have high potential as anti-NSCLC agents because they can inhibit the activity of proteins that play an essential role in the growth of NSCLC, namely EGFR, PI3K, BRAF V600E, and JAK3 through the competitive ATP inhibitor mechanism.

Context: Human immunodeficiency virus (HIV) antiretrovirals that target the binding of viral enzyme are chosen as the lead solution in the treatment of HIV-1 infection, such as non-catalytic site integrase inhibitor (NCINI), nevirapine, and darunavir. There are natural compounds from specific plants that can be effective in treating HIV-1 infection such as tea catechin. Tea catechin administration causes a decrease in viral load and inhibition of entry mechanisms and an increased effect of apoptosis in infected cells. Aims: To identify the triple inhibitor mechanism in tea catechins against the three HIV-1 enzymes and apoptosis agonists through in silico approach as an innovation in handling HIV-1 infection. Methods: The 3D structure of tea catechin compounds from the database was examined, and then all target compounds were analyzed for drug-likeness, molecular docking, pathway prediction, and molecular interactions to determine the potential of tea catechin compounds as antiviral HIV-1 in silico. Results: Tea catechin compounds have the potential to serve as antiviral against HIV-1 through apoptosis agonist and triple inhibitor mechanisms. Apoptosis occurs due to the interaction of tea catechins with pro-apoptotic proteins in cells, and the epigallocatechin gallate (EGCG) compound is a class of tea catechins with the same binding position as control. Conclusions: The binding of the EGCG molecule complex results in low binding energy. Therefore, it allows EGCG acts as a triple inhibitor in HIV-1 infection.

COVID-19 is a syndrome affecting pulmonary function but rather in serious conditions leads to death. Kencur (Kaempferia galanga L.) is a type of rhizome plant in Indonesia that is used as an herbal medicine called Jamu because it is believed to be able to cure various types of diseases. One of which is for anti-virus. The goal of this study was to see how effective the compounds in kencur are against COVID-19 with a molecular docking strategy. Kencur biological activities were obtained from the library and the design of the Acute Respiratory Syndrome Main protease (Mpro) has been gained from the protein data bank website. In addition, the biological activities in kencur were examined utilizing Lipinski's five-point concept was used to evaluate their substance molecular characteristics. Molecular docking analysis was performed with the PyRx Virtual Screening Tool software. The PyRx program was used for molecular docking simulation. While, the Discovery Studio Visualizer program was used to visualize the interaction between SARS-CoV-2 (Mpro) and the pharmacologically active metabolites in kencur. The docking evaluation on three antiviral substances revealed that Quercetin had the lowest binding energy when bound with Mpro and thus had the greatest potential as a viral inhibitor.

Breast cancer is the most common type of cancer in women globally. The overexpressed proteins, including EGFR, PI3K, AKT1, and CDK4, have a role in the growth of breast cancer cells. The 3D peptide structure of sea cucumber Cucumaria frondosa was modeled and then docked with EGFR, PI3K, AKT1, and CDK4 proteins using AutoDock Vina software. The docking result, which has the best binding affinity value, is continued with molecular dynamics simulation. The docking results showed that all peptides bind to the active sites of the four proteins. WPPNYQW and YDWRF peptides bind to proteins with lower binding affinity values than positive controls. The four proteins were in a stable state when complexed with the WPPNYQW peptide, which was seen from the RMSD and RMSF value. PI3K-YDWRF and AKT1-YDWRF complexes are stable, characterized by high RMSD values and increased volatility in several amino acids. WPPNYQW peptide has high potential as an antibreast cancer agent because it binds to the active sites of the four proteins with low binding affinity values and stable interactions. Meanwhile, the YDWRF peptide interacts with the four proteins with low binding affinity values, but the interaction is only stable on PI3K and AKT1 proteins.