Farnesyltransferase plays a critical role in the post-translational modification of mammalian proteins, including the Ras oncogene, which is strongly associated with cancer development. Essential oils from Syzygium cumini have demonstrated promising therapeutic effects, particularly in cancer treatment, potentially through the inhibition of farnesyltransferase activity. This study employed integrative computational approaches to investigate the anticancer potential of essential oils derived from S. cumini. Various compounds were screened for toxicity, biological activities, membrane permeability, gene expression profiles, and survival correlations were conducted to investigate cancer-associated properties. Molecular docking and molecular dynamics (MD) simulations were performed to evaluate the binding interactions and stability of ligand-protein complexes involving farnesyltransferase. α-Humulene epoxide II exhibited antineoplastic activity, functioned as an apoptosis agonist, and inhibited cancer-related targets such as HIF1A and MMP9. Bornyl acetate showed potential as a JAK2 inhibitor. Both compounds demonstrated favorable membrane permeability, indicating high bioavailability and effective cellular uptake. Analysis of the farnesyltransferase (FNTB) gene revealed significantly higher expression in cancerous tissues and a positive correlation with pro-tumor immune cell infiltration. Molecular docking identified Tipifarnib as the strongest binder, serving as a positive control, while α-humulene epoxide II and bornyl acetate showed moderate to weaker binding affinities. However, MD simulations confirmed that both essential oil compounds exhibit binding stability comparable to that of Tipifarnib. Finally, α-humulene epoxide II and bornyl acetate from S. cumini exhibit favorable drug-like properties, high predicted safety margins, and a lack of organ-specific toxicity, underscoring their suitability for further drug development.

Aurora kinase A (AURKA) overexpression correlates with increased tumor grade, resistance to chemotherapy, and poor breast cancer prognosis. Targeting AURKA is a promising way to suppress breast cancer development. Several species of the genus Piper have been famously used as anti-cancer agents due to their bioactive compounds. The bioactive compounds were carefully selected based on their toxicity using computational methods via the SwissADME and ProTox 3.0 web servers. The target protein prediction and network analysis toward cancer cells were then performed using the SwissTargetPrediction webserver, STRING database version 12.0, and the Cancer Hallmarks webserver. Analysis of bioactive compounds against target protein in breast cancer was performed using UALCAN, GEPIA and TIMER 2.0. The validation structure was analyzed with SAVESv6.1 webserver and ProSA-web. Molecular docking was performed using PyRx 0.8. The molecular dynamics simulation was performed using YASARA. The result showed that epi-gamma-eudesmol, guaiol acetate, gamma-cadinene, and safrole were selected as drug candidates. The analysis showed that guaiol acetate had the lowest acute toxicity, making it the most favorable candidate. Based on intersection analysis, AURKA was identified as most likely therapeutic target for breast cancer therapy. In addition, AURKA was known to have higher upregulation in cancer cells which leads to poor prognosis. Regarding the immune system, AURKA significantly promotes pro-tumor immune cell infiltration and suppresses anti-tumor immune cells. Structural validation analysis showed acceptable stereochemical quality. The molecular docking results showed that guaiol acetate and AT9283 bind to the same catalytic site around the highly conserved Asp-Phe-Gly motif and the ATP-binding pocket. The molecular dynamics analysis showed that AURKA-guaiol acetate complex exhibited lower structural stability and mobility than AURKA-AT9283 complex. In addition, AURKA-guaiol acetate complex exhibited less compact structure and greater fluctuations. In conclusion, guaiol acetate shows potential as a cancer drug candidate as it has lower toxicity and evident targeted cancer activity. Guaiol acetate may mimic AT9283 as an AURKA-targeted inhibitor, although it has slightly lower potency.

Alpha-glucosidase is known as a catabolic enzyme for carbohydrates which determine the glucose level in body. Therefore, inhibiting the activity of alpha-glucosidase should reduce the glucose plasma level. Thus, we aimed to evaluate the antidiabetic potency of bioactive Alpinia galanga compounds against alpha-glucosidase through an in silico approach. To a greater extent, the 2D structure of the ligands was retrieved from the PubChem database, and the 3D structure of alpha-glucosidase was built on the SWISS-MODEL website. Furthermore, pharmacokinetics analysis was performed via the pkCSM webserver. Interestingly, we showed that the potential interactions of α-bergamotene, β-farnesene, β-bisabolene, galangal acetate, and β-pinene were more significant than those of miglitol within the binding site region of alpha-glucosidase. This present study demonstrated that numerous bioactive compounds of Alpinia galanga have potential as antidiabetic agents based on the molecular docking and pharmacokinetics prediction. Thus, we suggest that the bioactive compounds of Alpinia galanga may be effective as alpha-glucosidase inhibitors. However, further comprehensive studies are needed to evaluate their biological effects, effectiveness, and efficacy.

Objective:Cancer is a worldwide health issue which recognized as a chronic condition resulting from the unregulated growth of abnormal cells. Breast cancer has overtaken lung cancer as the most often diagnosed malignancy among all genders, with a projected three million new cases by 2040. Many treatment options are available, however, latest therapies are associated with undesirable side effects. Citrus limon is among the medicinal plants recognized to have immunomodulatory properties. This research aimed to examine the immunomodulatory effect of C. limon extract (CLE) in 7,12-Dimethylbenz[a]anthracene (DMBA)-induced carcinogenesis mice. Materials and Methods:The treatment group consisted of four subgroups: a vehicle control group, a DMBA induction group, a CLE 50 group, and a CLE 200 group. Flow cytometry was used to assess the proportions of the following cell populations: Gr-1+, CD68+IL-17+, CD68+TNF-α+, NK1.1+, CD4+CD25+, and CD4+CD25+CD62L+. Results:In this study, we discovered that CLE reduces the number of immune system profiles to normal levels, including granulocytes, macrophages, natural killer cells, and effector T cells, while increasing the population of regulator T cells to normal levels. Moreover, the absorption, distribution, metabolism, excretion, and toxicity (ADMET) evaluation showed that several significant CLE compounds meet the drug-like requirements. Conclusion:This research revealed that CLE might be developed as a supplemental or additional cancer treatment.

Metastasis is a major cause of mortality in breast cancer, making it a critical target in therapeutic strategies. Morinda citrifolia L., a tropical medicinal plant, has shown promise due to its bioactive compounds. This study investigates the anti-metastatic potential of M. citrifolia compounds by targeting matrix metalloproteinase-9 (MMP-9), a key protein involved in tumor invasion and metastasis. An integrative in silico approach was employed, including drug-likeness and toxicity screening, biological activity prediction, membrane permeability analysis, target protein identification, enrichment analysis, protein structure validation, molecular docking, and molecular dynamics simulations. Among the screened compounds, quercetin and obtusin exhibited strong binding affinity for MMP-9. We suggest that quercetin inhibits MMP-9 via zinc chelation and multi-point hydrogen bonding, while obtusin acts through cavity remodeling and potential allosteric modulation. Both compounds overlap with Marimastat's binding site, an established MMP-9 inhibitor, but engage the enzyme through distinct molecular interactions, highlighting their complementary mechanisms. Quercetin and obtusin from M. citrifolia inhibit MMP-9 through different yet complementary modes of action, suggesting their potential as anti-metastatic agents. These findings support further investigation through in vitro and in vivo studies to validate their therapeutic efficacy.

Pancreatic cancer is one of the deadliest malignancies and a leading cause of cancer-related mortality worldwide. It is often diagnosed at advanced stages, characterized by angiogenesis, metastasis, and resistance to conventional therapies, making it particularly difficult to treat. Therefore, the discovery of safer and more effective therapeutic options is urgently needed. Zingiber officinale var. rubrum known as red ginger is a traditional medicinal plant recognized for its therapeutic properties, particularly its anticancer potential. This present work utilized an extensive in silico methodology to assess the antiangiogenic potential of red ginger bioactive compounds by targeting VEGFA, a key regulator of angiogenesis. Drug-likeness screening, toxicity prediction, permeability analysis, and biological activity profiling were used to identify lead compounds. Enrichment analysis revealed involvement in cancer-associated pathways such as PI3K-Akt, MAPK, Ras, and Rap1. Molecular docking and dynamics simulations showed that apigenin, (+)-catechin, and (-)-epicatechin bind effectively to VEGFA, with performance comparable to or better than the reference drug Sunitinib. Apigenin demonstrated the highest complex stability, followed by (+)-catechin and (-)-epicatechin. These findings highlight the inhibition. Additional lab-based experiments are needed to validate their molecular mechanisms and clinical potential.

Immunotherapy is the current and an alternative therapy option for cancer. Targeting PD-L1 expression provides one approach for limiting cancer progression. Cinnamon is a plant with medicinal properties that is also commonly used as a spice. Previous study indicates that cinnamon has multiple therapeutic effects because it is utilized to treat a variety of diseases. The purpose of this research is to examine the potential of bioactive compounds derived from cinnamon as potential cancer immunotherapy agents through the inhibition of PD-L1 expression. In the present investigation, in silico approaches were used, which included molecular docking and predicting the biological activity of cinnamon bioactive compounds. According to the findings, the active compound of cinnamon was effective and had the potential to inhibit the JAK protein, but not RAS or ERK. Furthermore, according to the biological activity predictions, cinnamon bioactive compounds contribute as cancer fighting agents by having high Pa values for several parameters such as antineoplastic, apoptosis agonist, BRAF expression inhibitor, JAK2 expression inhibitor, and Myc inhibitor also low Pa values for M-CSF agonists. Finally, more detailed research on cinnamon bioactive compounds, particularly caryophyllene, is required.

[Objective] Cancer is one of the major causes of death and one of the most significant burdens on global healthcare systems and communities. Breast cancer is one of the most lethal cancers in both sexes, trailing only lung, colorectal, liver, and stomach cancer. Multiple strategies have been offered to combat the occurrence. However, effective and side-effect-free medications are still required. In this study, we aimed to evaluate the immunomodulatory effects of the dietary combined herbs extract of Curcuma zedoaria (Christm.) Roscoe and Phyllanthus niruri L. against 7,12-Dimethylbenz[α]anthrancene (DMBA)-induced carcinogenesis mouse model. [Methodology] Six experimental groups were set, including a vehicle group, DMBA group, cisplatin treatment with a dose of 3 mg/kg BW, Cheral dose treatment of 1.233 mg/kg BW, 2.466 mg/kg BW, and 4.923 mg/kg BW. Flow cytometry analysis of the expression number of M2 macrophages, T helper 17 cells, regulatory T cells, and B cells was performed. [Results] Interestingly, in the present study, we found that the combination of C. zedoaria and P. niruri extract showed an ameliorative effect on DMBA-induced carcinogenesis mouse model by suppressing several immune cells, including M2 macrophages, T helper 17 cells, regulatory T cells, and B cells in the secondary lymphoid organ. [Conclusion] Thus, these results suggested that combining C. zedoaria and P. niruri extracts could be used for anti-cancer drug candidate development.

Tuberculosis is a respiratory disease caused by Mycobacterium tuberculosis that has remained a global endemic for decades and is expected to persist as a significant health challenge. Its incidence has been rising worldwide, particularly in Southeast Asia, including Indonesia. The combined treatment of tuberculosis that was carried out did not have significantly different results from that of a separate treatment. This molecular docking study targeted InhA protein with bioactive compounds from Alpinia galanga. InhA protein is a protein that has been the target of first-line treatment, namely isoniazid. InhA protein plays a role in synthesising mycolic acid, one of the constituents of Mycobacterium tuberculosis cell walls. Alpinia galanga has antimicrobial, anti-bacterial and other properties. The docking results showed that four bioactive compounds of Alpinia galanga, namely galanal A, pinobanksin, galangin, and alpinone had lower affinity values than the control drug (isoniazid). Based on the amino acid residues, these four compounds showed better hydrogen and hydrophobic bonding than the control drug (isoniazid). Based on literature studies, these four compounds also have antimicrobial and anti-bacterial properties. Therefore, by targeting InhA through NADH inhibition, the elongation of FAS II can potentially be suppressed.

Bitter melon (Momordica charantia), a tropical and subtropical vine, has been extensively studied for its bioactive compounds and their potential therapeutic benefits. The present study evaluate the molecular docking results, drug-like characteristics, and pharmacokinetic properties of cucurbitanes, karounidiols, and momordicin derived from bitter melon. The aim was to assess their potential in treating type 2 diabetes mellitus (T2DM) by comparing them with a well-established drug control and conducting an ADMET assessment. The study employed molecular docking analysis to evaluate the binding affinity and binding site characteristics of the identified compounds with the PPARG protein. Furthermore, a comprehensive ADMET assessment was conducted to evaluate the absorption, distribution, metabolism, excretion, and toxicity profiles of the compounds. The results indicates that all tested compounds exhibit higher affinity and a comparable binding site with the PPARG protein compared to pioglitazone. Moreover, the favorable ADMET profiles and minimal potential for acute toxicity indicate the suitability of these compounds for further therapeutic development. However, further research is required to confirm the degree of agonist properties and validate their therapeutic potential comprehensively.

Infection of keratinocytes by high-risk human papillomavirus (HPV) strains, notably HPV16, is responsible for the onset of cervical cancer. The E6 protein serves as a pivotal oncoprotein implicated in the progression of cancer. We utilised a virtual screening method to identify bioactive compounds in a variety of commonly used medicinal plants in Indonesia. All the top five compounds bind to a single binding site on the E6 major hydrophobic groove, which corresponds to the binding site for the E6AP and IRF3's LxxLL motifs. They are expected to function as competitive inhibitors, inhibiting the development of the E6-E6AP and E6-IRF3 complexes, which limit p53 degradation and therefore cell proliferation, thus preserving the innate immune response to HPV16 infection. Asarinin and thiazolo[3,2-a]benzimidazole-3(2H)-one,2-(2-fluorobenzylideno)-7,8-dimethyl were predicted to be the most effective compounds in this research owing to their strong affinity for and persistent interactions with the E6 major hydrophobic groove, particularly in comparison to pharmacological controls.

Hypoxia has been recognized as a major contributor to cancer progression. Targeting hypoxia-derived factors, particularly in breast cancer, may present an auspicious strategy for cancer therapy. Honey-derived natural products have demonstrated therapeutic potential for various ailments, including cancer. However, research on their effects under hypoxic conditions remains limited. This study aims to elucidate the potential of honey-derived natural products as anticancer agents for breast cancer under hypoxic conditions. An integrative bioinformatics approach was employed, including drug-likeness screening, toxicity analysis, differential gene expression analysis, gene and protein enrichment analysis, immune infiltration correlation analysis, molecular docking, and molecular dynamic simulations. Five potential compounds with favorable drug-like properties and minimal toxicity effects were identified, including 2,2-dimethyl-8-prenylchromene, chrysin, galangin, kaempferol, and pinobanksin. These compounds were further assessed for their ability to target hypoxia-associated factors. Public database analysis revealed that N-myc downregulated gene-1 (NDRG1) is significantly upregulated in breast cancer under hypoxic conditions. Enrichment analysis demonstrated that elevated NDRG1 expression is strongly associated with poor patient outcomes. Interestingly, high NDRG1 expression is correlated with immune cell infiltration, including monocytes, myeloid-derived suppressor cells, and neutrophils, which are known components of the tumor microenvironment that promote cancer progression. Molecular docking results indicated that chrysin exhibited a more favorable binding affinity than other compounds, including the control drug Combretastatin A-4. Moreover, a 100-ns molecular dynamics simulation demonstrated that chrysin exhibited dynamic behavior comparable to the control drug across nearly all measured parameters, suggesting its potential as an anticancer agent. These findings highlight the promise of chrysin as a candidate for breast cancer treatment under hypoxic conditions by targeting NDRG1. Further experimental validation is warranted to support its development as a therapeutic agent.

Hyperglycemia is recognized as the primary indicator of diabetes. The occurrence of Hyperglycemia results from a combination of contributing factors, such as dietary habits, exercise routines, and overall lifestyle choices. Accumulating evidence showed the hyperglycemia also causes inflammation, which changes the body's cellular and immune systems. Similarly, the acute hyperglycemia increases the levels of pro-inflammatory cytokines such as TNF-α and IL-6. The present study aimed to determine the effect of Muntingia calabura leaves extracts administration toward the immune system in hyperglycemia-induced high-fat diet in mouse model. Five experimental groups were applied in this study, including the control group, hyperglycemic group, and three groups treated with M. calabura leaves extracts in several doses such as 400, 700, and 2800 mg/kg BW. Flow cytometry analysis was performed to evaluate the inflammation markers such as IL-1β, IFN-ɣ, or TNF-α on the subset of macrophages and Th1 cells. Our findings indicate that the extracts did not enhance or elevate the production of IL-1β by the macrophage subgroup/population. Similarly, the pro-inflammatory cytokines such as IFN-ɣ and TNF-α were reduced on the CD4 after treated with the extracts. Therefore, this study demonstrated that M. calabura leaves extracts exerts suppressive activity to maintain the physiological level of immune system. To be highlighted, the immunosuppression action reduced several inflammatory markers, including macrophages and Th1 cells. Thus, the present study suggested that M. calabura leaves extracts possibly become alternative and complementary medicine against hyperglycemia.

This research aims to determine the marketing channels that occur in tofu marketing, find out costs, profits, marketing margins, farmer's share and marketing efficiency in tofu marketing and find out the problems faced in marketing the Galunggung Putra Jaya brand of tofu. The method used was a case study by taking a sample of Galungung Putra Jaya brand tofu factory owners, producer respondents and for marketing channels using snowball sampling. The research results show (1) There are 3 (three) tofu marketing channels, namely (1) Producer - Collector - Retailer - Final Consumer (2) Producer - Retailer - Final Consumer (3) Producer - Final Consumer. (2) Marketing costs incurred by marketing channel I (collecting traders Rp. 34/piece) (retailers Rp. 46/piece) marketing channel II (retailers Rp. 52/piece). Marketing channel I profits (collecting traders Rp. 166/piece) (retailers Rp. 54/piece) marketing channels (retailers Rp. 223/piece). Marketing margin marketing channel I (collecting trader IDR 200/piece) (retailer IDR 100/piece) marketing channel II (retailer IDR 275/piece) Farmer's share marketing channel I 50% marketing channel II 54%. Marketing channel I efficiency 13.33% marketing channel II 8.67%. (3) The problems faced by producers (tofu factories) are (1) Fluctuations in the price of the basic ingredient, namely soybeans, so that the costs incurred by the factory increase and cause income to decrease unless the product price increases. (2) The increase in demand is not in line with the costs incurred and the prices paid.

The prevalence of diabetes mellitus continues to rise on a global basis, making this entity one of the most pressing issues facing public health nowadays. Generally, diabetes mellitus is characterized by increased blood sugar levels caused by insulin secretion or action abnormalities. Natural products have become more popular in treating various types of diseases, including diabetes mellitus, due to their minimal adverse effects. Promoting the peroxisome proliferator-activated receptor γ (PPARG) activation is an anti-diabetic strategy due to its biological function for adipocyte storage, mobilization, differentiation, and insulin sensitivity. This study aims to evaluate diosgenin and multiflorenol in silico as anti-diabetic drug candidates by targeting PPARG. Several analyses, such as molecular docking, protein target prediction, biological function prediction, protein-protein interaction, and pharmacokinetics analyses were carried out in this study. Computational prediction showed PPARG have involved in several activities, such as fat cell differentiation, fatty acid oxidation, fatty acid transport, and cellular response to fatty acid. The binding affinity score revealed that diosgenin and multiflorenol have a higher value than the control drug. Other characteristics, such as chemical interaction, amino acid residues, and physicochemical properties, demonstrated supportive drug development outcomes. Therefore, based on our findings, we suggested that diosgenin and multiflorenol, both of which target PPARG, would hold promise as potential candidates for an anti-diabetic drug.

Type 2 diabetes mellitus continues to pose a significant global health concern, warranting increased attention. This metabolic disorder is influenced by various factors, such as lifestyle, diet, environment, and genetics. While several approaches have been developed to address the incidence of type 2 diabetes mellitus, current treatments remain inadequate and necessitate further improvement. In this study, our objective was to assess the potential antidiabetic efficacy of anthraquinone glycosides present in rhubarb (specifically physcion diglucoside and aloe-emodin-8-glucoside) as potential inhibitors of the sodium-glucose cotransporter-2. We employed an in silico study to evaluate their inhibitory properties. The computational prediction was performed included the target protein, ligands retrieval, and preparation. Furthermore, the molecular docking process was conducted to assess the interaction between the target protein and ligands. Subsequently, data visualization and analysis were performed. Various indicators were evaluated, including the characteristics of the target molecule and drug candidates, binding affinity scores, interaction positions, types of chemical interactions, amino acid residues involved, hydrophobicity, formation of hydrogen bonds, interpolated charge, and ionizability. These comprehensive evaluations provided valuable insights into the molecular interactions and potential efficacy of the tested compounds. In this computational study, we demonstrated that the both rhubarb anthraquinones, physcion diglucoside and aloe-emodin-8-glucoside, have a great potential as antidiabetic agent by inhibiting the action of the sodium-glucose cotransporter-2. Thus, the inactive the sodium-glucose cotransporter-2 can prevent the excessive number of glucose plasma level in type two diabetes mellitus people.

Hyperglycemia is a dangerous condition in which too much glucose circulates in the blood plasma and is the leading cause of diabetes mellitus. It is a complex condition with varying degrees that can change over time, mainly owing to metabolic factors that reduce insulin secretion, decrease glucose use, and increase glucose production. This study aims to evaluate Muntingia calabura leaf extract's effect on glucose control and immune cell modulation in high-fat diet-administrated mice. According to the result, we found that M. calabura leaf extract significantly reduced the fasting blood sugar. Importantly, M. calabura leaf extract exerts immunomodulation effects by suppressing the relative number of regulatory T cells in the hypoglycemic mice model. Finally, this study showed M. calabura leaf extract exerts ameliorative potency against hyperglycemia by lowering the blood sugar level and suppressing the regulatory T cells. These results suggested that M. calabura leaf extract could develop into complementary and alternative medicine.

[Objective] Plasmodium vivax predominantly infects many people in numerous tropical areas, including Southeast Asia, the Western Pacific, the Americas, and the Eastern Mediterranean. The uniqueness of forming dormant stages can lead to relapse in vivax malaria upon further infection. This study used molecular docking and dynamic simulation to predict potential bioactive compounds from the Zingiberaceae plant family as inhibitors by targeting Plasmodium vivax Duffy Binding Protein (PvDBP). PvDBP-DARC molecular interaction is required to mediate the merozoite invasion process into red blood cells. Inhibiting this process can possibly control parasite growth and development. [Methodology] Molecular docking screening was conducted by using 138 natural compounds from the Zingiberaceae plant family targeting Plasmodium vivax Duffy binding protein (PvDBP). The top two compounds with the lowest binding energy were selected to be analyzed by pharmacokinetics prediction and molecular dynamic (MD) simulation. [Results] Molecular docking screening resulted in the top two compounds with the lowest binding energy value, including 5,7-dihydroxyflavanone (-9.3 kcal/mol) and pinostrobin (-9.2 kcal/mol). These compounds are predicted to have stronger interaction than chloroquine as a control. Furthermore, the potential compounds also interact with DARC binding site residues and maintain them during the molecular dynamic simulation process. Otherwise, chloroquine as a control cannot retain 75% binding residues towards PvDBP. A molecular dynamic study revealed that all three complexes have relatively similar stability. [Conclusions] We predicted that the two bioactive compounds (5,7-dihydroxyflavanone and pinostrobin) have the potential as merozoite invasion inhibitors.

Global health, social, and economic systems have been seriously threatened by the coronavirus disease (COVID-19) pandemic. In addition to the increasing number of deaths, thousands of COVID-19 survivors continue to experience life-altering illness. This study aimed to evaluate multiple bioactive compounds from various indigenous medicinal plants against the structural proteins of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), including the envelope, nucleocapsid, and spike/spike receptor-binding domain (RBD) proteins, in search of potential antiviral drug candidates. Computational analysis was used to screen for binding affinities and assess chemical interactions between ligands and target proteins. The findings revealed the top three potential compounds to bind to the envelope protein (cafestol, kahweol, and ledene), nucleocapsid protein (cafestol, kahweol, and thearubigin), spike protein (tannic acid, eugeniin, and kahweol), and spike RBD protein (kahweol, cafestol, and tannic acid). Moreover, the study identified four types of plants that contain potential bioactive compounds against SARS-CoV-2 structural proteins, including black tea (Camellia sinensis), clove (Syzygium aromaticum), common bean (Phaseolus vulgaris), and star anise (Illicium verum). Interestingly, kahweol exhibited possible binding activity against all four target proteins. This result suggests that bioactive compounds from the listed medicinal plants could potentially be developed into antiviral drugs against COVID-19.

The oncoprotein E6, a pivotal player in HPV-16-induced cancer, has long been the focus of extensive research. Building upon our previous study, we identified asarinin and thiazolo[3,2-a] benzimidazole-3(2H)-one-(2-fluorobenzylideno)-7,8-dimethyl (thiazolo) as potential potent anti-HPV-16 E6 oncoprotein agents. Utilizing the UniProt-derived E6 sequence, we employed I-TASSER to model the protein's three-dimensional structure. Subsequent molecular docking via AutoDock Vina, coupled with a 1,000 ps dynamic analysis under physiological parameters, revealed that both asarinin and thiazolo have a high chance of forming stable protein-ligand complexes with HPV-16 E6, displaying distinct molecular dynamic properties. Thiazolo exhibited superior stability in simulation, evident in ligand conformation and movement graphs, while asarinin excelled in terms of contact residues. Furthermore, SASA, hydrogen bond graphs, and the DCCM graph collectively underscore the comparable potential of both drugs as robust inhibitors of the HPV-16 E6 oncoprotein.