Evaluation of the pharmacological potential of N-((5-phenyl-6,11-dihydro-[1,2,4]triazolo[1’,5’:1,6]pyrido[3,4-b]indol-2-yl)methyl)benzamides

Introduction: Glioblastoma multiforme (GBM) is a highly aggressive brain tumor that remains challenging to treat due to its resistance to conventional therapies. Despite advances in cancer research, GBM patients face low survival rates often surviving only a few months to a year after diagnosis. Nolatrexed shows notable pharmacological effects and promising therapeutic potential. We explore its interactions, pharmacokinetics and toxicity using computational tools Methods: In-silico investigations were conducted to analyse nolatrexed interactions with GBM targets using network pharmacology which identifies potential targets. The target nolatrexed was optimised and geometry was calculated for the Frontier molecular orbitals (FMO) and visualised using the 6-311(+)G(d)(p) basis set in Gauss View 16. Autodock tools 1.5.7 used for molecular docking, and the results were subsequently validated using Discovery Studio 4.5. ADMET analysed through ADMETlab 2.0, druglito and toxicity estimation software tool (T.E.S.T) . Result: In this study, FMO calculation was performed using Gaussian software were HOMO and LUMO ranges from 2.7059 to 7.9185 eV and shows higher energy gap signifies greater stability and lower reactivity The potential molecular targets of nolatrexed were first identifed using the Swiss Target Prediction platform and pathogenic targets of GBM were identifed using the Genecard, DisGeNET, and CTD database. Followed by compound and disease target overlapping, 69 targets were placed in that JUN, HSP90AA1, STAT3, MTOR, HSP90B1, IGF1R, GSK3B, JAK2, MAP2K1, and SIRT1 were the top-ranked target, which was estimated by CytoHubba plug-in. The molecular docking was performed for nolatrexed towards top 3 genes include mTORC1, mTORC2 and MAP2K1 from the PDB:7YRJ, 7TZO, 5HZE target. The binding score of nolatrexed were – 8.04 kcal/mol and – 7.2 kcal/ mol and -7.69 kcal/ mol respectively. Conclusion: Nolatrexed plays significant role in treatment of brain tumour, which helps to reduce GBM severity. Our findings suggest that nolatrexed hold promise as a potential therapy for GBM.

Background: Crocetin, an active constituent derived from Crocus sativus L. and Gardenia jasminoides, has shown to have multiple pharmacological activities such as memory booster, anti-oxidants, anti-inflammatory, and neuroprotective actions. Clinical trials on Saffron extract and a preclinical trial of Crocetin for neurodegenerative diseases directs probable use of Crocin in Alzheimer's disease (AD). The Crocin metabolizes into Crocetin after administration. The affinity of Crocetin to different receptor for AD on the basis of molecular docking has not yet been investigated. The present study was aimed to identify the affinity of Crocetin with different receptors involved in Alzheimer's pathogenesis by docking. Autodock Tools (MGL Tools), PYMOL, AutoDock Vina, Discovery studio 2021 client and SwissADME were used. Molecular docking simulation showed significant binding affinity of Crocetin to various receptors. It was found to bind significantly with different receptors like Vitamin D receptor (binding energy-7.9 kcal/mol), Receptor for advanced glycation end products (binding energy-7.5 kcal/mol) and NOD-like receptor pyrin domain-containing-3 (binding energy-7.4 kcal/mol). The results obtained suggest the usefulness of Crocetin in AD. Context: In this study, we have investigated the binding affinity of Crocetin on different receptors related to AD by performing molecular docking studies. Aim: Determination of binding affinity of Crocetin with different receptors involved in AD. Settings and Design: Auto dock vina, Pymol, Discovery studio, Auto dock Tools, Chemsketch, Swiss ADME. Methods: Molecular docking. Results: The Crocetin was found to have significant binding affinity to different receptors such as Vitamin D receptor (binding energy-7.9 kcal/mol), receptor for advanced glycation end products (binding energy-7.5 kcal/mol), and NOD-like receptor pyrin domain-containing-3 (binding energy-7.4 kcal/mol). Conclusions: The present study focuses on docking of Crocetin with different receptors related to the treatment of AD. The Crocetin was found to have a significant binding affinity with different receptors like Vitamin D receptor (binding energy-7.9 kcal/mol), Receptor for advanced glycation end products (binding energy-7.5 kcal/mol), and NOD-like receptor pyrin domain-containing-3 (binding energy-7.9 kcal/mol) while it exhibits moderate binding with receptor-like peroxisome proliferator-activated υ receptor (binding energy-7.1 kcal/mol), cannabinoid receptors (binding energy-7.1 kcal/mol) and ryanodine receptor (binding energy-7.0 kcal/mol). It showed the best potential to be developed into an anti-Alzheimer's drug due to its binding with multiple targets. From drug likeliness properties it can be seen that Crocetin can be absorbed by the human body and does not violate the Lipinski rule. Limitations of Study: Theoretical predictions are just consultative and have to be carefully verified by in vivo experiments.

Systematic computational toxicity analysis of the ozonolytic degraded compounds of azo dyes: Quantitative structure-activity relationship (QSAR) and adverse outcome pathway (AOP) based approach

We evaluated the performance of eight QSAR in silico modelling packages (ACD/ToxSuite™, ADMET Predictor™, DEMETRA, ECOSAR, TerraQSAR™, Toxicity Estimation Software Tool, TOPKAT™ and VEGA) for acute aquatic toxicity towards two species of fish: Fathead Minnow and Rainbow Trout. For the Fathead Minnow, we compared model predictions for 567 substances with the corresponding experimental values for 96-h median lethal concentrations (LC50). Some models gave good results, with r2 up to 0.85. We also classified the predictions of all the models into four toxicity classes defined by CLP. This permitted us to assess other parameters, such as the percentage of correct predictions for each class. Then we used a set of 351 substances with toxicity data towards Rainbow Trout (96-h LC50). In this case the predictability was unacceptable for all the in silico models. The calculated r2 gave poor correlations (≤0.53). Another analysis was performed according to chemical classes and for mode of action. In the first case, all the classes show a high percentage of correct predictions, in the second case only narcotics and polar narcotics were predicted with good confidence. The results indicate the possibility of using in silico methods to estimate aquatic toxicity within REACH regulation, after careful evaluation.

Eight in silico modelling packages were evaluated and compared for the prediction of Daphnia magna acute toxicity from the viewpoint of the European legislation on chemicals, REACH. We tested the following models: Discovery Studio (DS) TOPKAT, ACD/Tox Suite, ADMET Predictor™, ECOSAR (Ecological Structure Activity Relationships), TerraQSAR™, T.E.S.T. (Toxicity Estimation Software Tool) and two models implemented in VEGA on 480 industrial compounds for 48-h median lethal concentrations (LC50) to D. magna, matching them with experimental values. The quality of the estimates was compared using a standard statistical review and an additional classification approach in which the hazard predictions were grouped using well-defined regulatory criteria. The regression parameters, correlation coefficient being the most influential, showed that four models (ADMET Predictor™, DS TOPKAT, TerraQSAR™ and VEGA DEMETRA) had similar reliability. These performed better than the others, but the coefficient of determination was still low (r2 around 0.6), considering that at least half the predicted compounds were inside the training sets. Additionally, we grouped the results in four defined toxicity classes. TerraQSAR™ gave 60% of correct classifications, followed by DS TOPKAT, ADMET Predictor™ and VEGA DEMETRA, with 56%, 54% and 48%, respectively. These results highlight the challenges associated with developing reliable and easily applied acceptability criteria for the regulatory use of QSAR models to D. magna acute toxicity.

HER-2 (Human Epidermal Receptor 2) is a receptor on the cell surface that affects cell proliferation, this receptor support controls healthy cell growth,divide and repair cells when they are damaged. When HER-2 had overexpressed will not controlled cancer cell division. Overexpressed HER-2 could inhibited with cyanidine compound flavonoid derivatives from Ipomoea batatas L. (purple sweet potato). This study aim to measured potential of Ipomoea batatas L. cyanidin compounds in inhibited overexpressed HER-2 using computational chemistry methods specifically is molecular docking. Stages of molecular docking receptor HER-2 is ligand set up with drew structure cyanidine with Marvin Sketch then optimized by Autodock Tools and Discovery Studio, lapatinib as a comparison ligand downloaded on PubChem website. HER-2 (3PP0) prepared with downloaded on Protein Data Bank website then optimized by Autodock Tools. Molecular Docking validated with docked protein target with native ligand by PyMOL to secured RMSD (root mean square deviation). Protein Targeted HER-2 docked with test ligand cyanidine, lapatinib, and native ligand by Autodock VINA, analysed energy bond and amino acid residue interactions by LigPlot+. Cyanidine had potency inhibitor of receptor HER-2 overexpressed from docked is had bound energy -7.1 ccal/mol up to -8.6 ccal/mol wich is also had amino acid residue interactions Met 801 equal to native ligand

Coronavirus disease 2019 (COVID-19) has demonstrated several clinical manifestations which include not only respiratory system issues but also liver, kidney, and other organ injuries. One of these abnormalities is coagulopathies, including thrombosis and disseminated intravascular coagulation. Because of this, the administration of low molecular weight heparin is required for patients that need to be hospitalized. In addition, Remdesivir is an antiviral that was used against Middle East Acute Respiratory Syndrome, Ebola, Acute Respiratory Syndrome, and other diseases, showing satisfactory results on recovery. Besides, there is evidence suggesting that this medication can provide a better prognosis for patients with COVID-19. To investigate in silico the interaction between Remdesivir and clotting factors, pursuing a possibility of using it as medicine. In this in silico study, the 3D structures of angiotensin-converting enzyme 2 (ACE2), Factor I (fibrinogen), Factor II (prothrombin), Factor III (thromboplastin), Factor V (proaccelerin), Factor VII (proconvertin), Factor VIII (antihemophilic factor A), Factor IX (antihemophilic factor B), Factor X (Stuart-Prower factor), and Factor XI (precursor of thromboplastin (these structures are technically called receptors) were selected from the Protein Data Bank. The structures of the antivirals Remdesivir and Osetalmivir (these structures are called ligands) were selected from the PubChem database, while the structure of Atazanavir was selected from the ZINC database. The software AutoDock Tools (ADT) was used to prepare the receptors for molecular docking. Ions, peptides, water molecules, and other ones were removed from each ligand, and then, hydrogen atoms were added to the structures. The grid box was delimited and calculated using the same software ADT. A physiological environment with pH 7.4 is needed to make the ligands interact with the receptors, and still the software Marvin sketch® (ChemAxon®) was used to forecast the protonation state. To perform molecular docking, ADT and Vina software was connected. Using PyMol® software and Discovery studio® software from BIOVIA, it was possible to analyze the amino acid residues from receptors that were involved in the interactions with the ligands. Ligand tortions, atoms that participated in the interactions, and the type, strength, and duration of the interactions were also analyzed using those software. Molecular docking analysis showed that Remdesivir and ACE2 had an affinity energy of -8.8 kcal/moL, forming a complex with eight hydrogen bonds involving seven atoms of Remdesivir and five amino acid residues of ACE2. Remdesivir and prothrombin had an interaction with six hydrogen bonds involving atoms of the drug and five amino acid residues of the clotting factor. Similar to that, Remdesivir and thromboplastin presented interactions via seven hydrogen bonds involving five atoms of the drug and four residues of the clotting factor. While Remdesivir and Factor V established a complex with seven hydrogen bonds between six antiviral atoms and six amino acid residues from the factor, and Factor VII connected with the drug by four hydrogen bonds, which involved three atoms of the drug and three residues of amino acids of the factor. The complex between Remdesivir and Factor IX formed an interaction via 11 hydrophilic bonds with seven atoms of the drug and seven residues of the clotting factor, plus one electrostatic bond and three hydrophobic interactions. Factor X and Remdesivir had an affinity energy of -9.6 kcal/moL, and the complex presented 10 hydrogen bonds and 14 different hydrophobic interactions which involved nine atoms of the drug and 16 amino acid residues of the clotting factor. The interaction between Remdesivir and Factor XI formed five hydrogen bonds involving five amino acid residues of the clotting factor and five of the antiviral atoms. Because of the in silico significant affinity, Remdesivir possibly could act in the severe acute respiratory syndrome coronavirus 2 infection blockade by interacting with ACE2 and concomitantly act in the modulation of the coagulation cascade preventing the hypercoagulable state.

Natural products are considered important sources of potential chemotherapeutic agents. Here, we evaluated the antiproliferative activity and the toxicological effects of the methanolic extract and a pure compound obtained from Solanum capsicoides seeds. The phytochemical profile was analyzed by chromatographic and spectroscopy methods. The acute toxicity was assessed in mice orally treated with the extract (2000mg/kg), in vitro hemolytic activity and micronucleus test. The mutagenicity, developmental toxicity, and lethal dose (LD50) of carpesterol were estimated by the Toxicity Estimation Software Tool (TEST) software. A sulforhodamine B assay was employed to evaluate the antiproliferative activity. The toxicological assays did not observe signs of toxicity, either during the behavioral observations or in the autopsies, as well as no mutagenicity and hemolytic activity. The carpesterol did not present mutagenic effect and hemolytic activity but presents developmental toxicology and LD50 of 410mg/kg in toxicity estimations by the TEST software. The S. capsicoides extract exhibited antiproliferative activity mainly in leukemia (K562) cell lineage. However, carpesterol presented antiproliferative activity in glioma (U251), breast (MCF-7), kidney (786-0), ovary (OVCAR-03), and K562 cell lineages. The data obtained show that S. capsicoides extract presents antiproliferative and does not present toxicological effects. In addition, it was shown for the first time the antiproliferative and toxicological parameters of carpesterol.

Background: Epidermal growth factor receptor (EGFR) is a key tyrosine kinase receptor that regulates cell growth and survival by activating intracellular signaling pathways. Activating mutations in EGFR are involved in the development of cancers such as lung, pancreatic, and colorectal cancers by causing uncontrolled proliferation and inhibiting apoptosis. Epidermal growth factor receptor tyrosine kinase inhibitors (EGFR-TKIs) have been introduced as targeted drugs, a new approach in the treatment of these cancers. Erlotinib, an EGFR-TKI approved by the U.S. Food and Drug Administration (FDA), has been widely used in the treatment of patients with EGFR mutations since 2004. A similar EGFR-TKI developed in China, icotinib, has not yet received FDA approval. Objectives: The present study aimed to compare the binding interactions and affinities of two EGFR tyrosine kinase inhibitors, erlotinib and icotinib, to the EGFR using the molecular docking technique, to evaluate the potential effectiveness of icotinib as a targeted cancer therapy. Methods: Auto Dock Tool and Discovery Studio 4.5 software were used to prepare ligands and receptors. Molecular docking was performed using AutoDock Vina, and visualization of molecular interactions was performed using LigPlot+ software. Results: The results of this study showed that both ligands bound to EGFR through hydrogen bonding with methionine 769. Additionally, the results of molecular docking showed that the binding energy of icotinib with EGFR is -8.7 kcal/mol, and the binding energy of erlotinib with EGFR is -7.3 kcal/mol. Conclusions: Given these results, it can be expected that in the future, by conducting more experimental and clinical phases, icotinib will be approved by the FDA and used as a more effective drug in the treatment of cancers with mutations in EGFR.

Kidney diseases are one of the leading causes of mortality worldwide. Diabetes and hypertension are the main causes of kidney failure resulting in 3 out of 4 new cases. Most of the conventional drugs used in various disease conditions are reported for their nephrotoxic actions and their continuous use can also damage the kidneys. Ayurveda recommends certain herbal drugs like Gokshura (Tribulus terrestris L.) and Punarnava (Boerhavia diffusa L.) which can control endstage kidney disease and its complications through the rejuvenation of the kidneys. The present study is an effort to show the nephroprotective potential of bioactive compounds present in Tribulus terrestris L. and Boerhavia diffusa L. against critical nephroprotective targets carbonic anhydrase II, renin, HIF propyl hydroxylase 2/ EGLN1, angiotensin-converting enzyme II, vasopressin receptor 2 against their respective standard drugs through in silico technique and to verify the probable efficacy of these herbs in chronic kidney disease against modern medication. Discovery Studio (DS Visualizer 2016) and Auto Dock tool (ADT Tools-1.5.6) were used for molecular docking. Among the major bioactive compounds screened, chlorogenin, hecogenin, diosgenin, neotigogenin and beta-sitosterol from Tribulus terrestris L., Beta-sitosterol, boerhavisterol, liriodenine, boerhadiffusene and ursolic acid from Boerhavia diffusa L. observed to exhibit significantly higher binding energy (BE) and inhibition constant (IC50) towards CA II, Renin, EGLN1, ACE II and V2R than their respective standard drugs. The study has demonstrated the nephroprotective activity of Tribulus terrestris L. and Boerhavia diffusa L. by inhibiting receptor activity against standard drug molecules.

Background: Cardiovascular disease is the leading cause of death in the world. The therapeutic activity of Monascus sp. pigment can act as an anticardiovascular agent. Research on Monascus sp. pigment is rapidly developing, including the discovery of new pigments, the methods used, and their identification. Currently, there are 57 dyestuff compounds that have been successfully isolated from Monascus molds. So, researchers conducted an in-silico study of Monascus sp. Objective: To determine whether it can have better interactions and activities as an anticardiovascular medicine candidate. Method: PAK1 is used as a receptor for anticardiovascular drugs. 57 test compounds were carried out for ligand preparation and application of Lipinski's rule of five by using MarvinSketch software, ADME prediction and toxicity testing using PreADMET, the docking process using Autodock tools, and visualization using Discovery Studio. Results: The results of the docking analysis are seen from the values of binding affinity consecutively. compound R3 (-8.74 kcal/mol), red shandong (-8.16 kcal/mol), and monaphilol (-8.14 kcal/mol) are lower than the comparison compound bisoprolol (-6.44 kcal/mol), which shows that the three compounds have better interactions than the comparison compounds. Conclusion: Derivative compounds from Monascus sp. Pigment are predicted to have better interactions and can be used as anticardiovascular medicine candidates. Keywords: Monascus sp., pigment, anticardiovascular, in silico, PAK1, ADME, and toxicity

Pea eggplant (Solanum torvum Swartz) commonly known as turkey berry or 'terung pipit' in Malay is a vegetable plant widely consumed by the local community in Malaysia. The shrub bears pea-like turkey berry fruits (TBFs), rich in phytochemicals of medicinal interest. The TBF phytochemicals hold a wide spectrum of pharmacological properties. In this study, the TBF phytochemicals' potential inhibitory properties were evaluated against severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) of the Coronavirus disease 2019 (COVID-19). The TBF polyphenols were screened against SARS-CoV receptors via molecular docking and the best receptor-ligand complex was validated further by molecular dynamics (MD) simulation. The SARS-CoV receptor structure files (viral structural components) were retrieved from the Protein Data Bank (PDB) database: membrane protein (PDB ID: 3I6G), main protease (PDB ID: 5RE4), and spike glycoproteins (PDB ID: 6VXX and 6VYB). The receptor binding pocket regions were identified by Discovery Studio (BIOVIA) for targeted docking with TBF polyphenols (genistin, kaempferol, mellein, rhoifolin and scutellarein). The ligand and SARS-CoV family receptor structure files were pre-processed using the AutoDock tools. Molecular docking was performed with the Lamarckian genetic algorithm using AutoDock Vina 4.2 software. The best pose (ligand-receptor complex) from the molecular docking analysis was selected based on the minimum binding energy (MBE) and extent of structural interactions, as indicated by BIOVIA visualization tool. The selected complex was validated by a 100 ns MD simulation run using the GROMACS software. The dynamic behaviour and stability of the receptor-ligand complex were evaluated by the root mean square displacement (RMSD), root mean square fluctuation (RMSF), radius of gyration (Rg), solvent accessible surface area (SASA), solvent accessible surface volume (SASV) and number of hydrogen bonds. At RMSD = 0, the TBF polyphenols showed fairly strong physical interactions with SARS-CoV receptors under all possible combinations. The MBE of TBF polyphenol-bound SARS CoV complexes ranged from -4.6 to -8.3 kcal/mol. Analysis of the structural interactions showed the presence of hydrogen bonds, electrostatic and hydrophobic interactions between the receptor residues (RR) and ligands atoms. Based on the MBE values, the 3I6G-rhoifolin (MBE = -8.3 kcal/mol) and 5RE4-genistin (MBE = -7.6 kcal/mol) complexes were ranked with the least value. However, the latter showed a greater extent of interactions between the RRs and the ligand atoms and thus was further validated by MD simulation. The MD simulation parameters of the 5RE4-genistin complex over a 100 ns run indicated good structural stability with minimal flexibility within genistin binding pocket region. The findings suggest that S. torvum polyphenols hold good therapeutics potential in COVID-19 management.

Obesity has emerged as a major health issue worldwide. Current research mainly focuses on how small bioactive compounds can influence the mechanism of transcription regulatory factors involved in the fat accumulation and weight gain process. Lagerstroemia speciosa plant is commonly used in traditional systems of medicine to combat obesity and diabetes. It contains major bioactive compounds, viz. pregnenolone, corosolic acid, fenretidinide, norlargerenol acetate, maslinic acid, olenoic acid and beta-sistosterol. The present study was undertaken to elucidate the role of L. speciosa bioactive compounds in obesity control by targeting FABP-4/ap-2, C/EBP-α, and PPAR-γ transcription factors that play a significant role in adipocyte biology and metabolism. The present study screened twenty-nine bioactive compounds against three targets using Autodock Vina, Autodock Tools. Discovery Studio was utilized to visualize the targeted proteins' ligand and amino acid interaction. In silico approach showed that screened bioactive compounds downregulate the expression of targeted transcriptional regulatory genes involved in the adipocyte differentiation mechanism. Pregnenolone, a major bioactive compound, scored binding free energy of -6.34, -7.58, and -6.22 kcal/mol with C/EBP-α, PPAR-γ, and FABP-4, respectively, compared to standard drug. Findings showed that these bioactive compounds play a crucial role in regulating adipogenesis and differentiation genes, proving their therapeutic importance as antiobesity agent. Although these findings are encouraging, extensive in vivo studies are essential to confirm efficacy, ensure safety, and investigate the therapeutic potential of these compounds for obesity treatment.

Introduction: Conventional methods of drug discovery have somehow proved to be ineffective in terms of lengthy design, limited efficacy amongst multiple other reasons. Considering that “time” is an important factor in the process of drug discovery, it becomes necessary to look for newer methods. Drug repurposing can be considered as a suitable option in such scenarios; to treat cancer or diseases with rapid pathogenesis. Amongst the various types of cancer, breast cancer and more precisely triple-negative breast cancer (TNBC) has become a prevalent form. Objectives: To overcome the challenges of conventional methods, several bioinformatic tools may be used, particularly those involved in molecular docking (CASTp, Discovery Studio, AutoDock Tools, etc.). Materials and Methods: Thiocolchicoside is a semisynthetic drug that was traditionally used as an anti-inflammatory and analgesic. In this article, we repurpose thiocolchicoside to act mainly on the NF-kB pathway. RANK and RANKL are frequently detected in the oncogenic process and together they participate in cancer development through TRAF6 activating the NF-kB pathway. Molecular docking of thiocolchicoside against TRAF6-RANK can exhibit the potency of this drug against breast cancer. Results: It was observed that cell viability was decreased when different drug concentrations were used against TNBS cell lines in vitro as compared with the control sample. The cell viability observed was 100% in the control sample, 95.93% in 15.625 µM drug concentration, 62.33% in 31.25 µM, 55.56% in 62.5 µM, 53.66% in 125 µM, 44.17% in 250 µM, and 39.84% in 500 µM. Conclusion: Repurposing a drug with the help of molecular docking is an effective method of drug development that reduces the time and cost factor due to its already known safety. Molecular docking of thiocolchicoside against TRAF6-RANK exhibits its inhibitory effect, and it can be effectively used as an anticancer drug.

Background Mucus from several species of snails has been known to contain bioactive compounds such as anti-tyrosinase and anti-elastase. These two compounds contribute as whitening agents and anti-wrinkle agents, respectively. Among the many land snail species in Indonesia, only one species, Lissachatina fulica, has been analyzed for its bioactive compound. This species is an invasive alien species and non-native to Indonesia. In this study, we aim to unravel the bioactive compounds in one Indonesian native species, Hemiplecta humphreysiana. Objective To identify bioactive compounds in the mucus of H. humphreysiana using ultra-performance liquid chromatography-mass spectrometry/mass spectrometry quadrupole time-of-flight (UPLC-MS/MS QTOF) and to evaluate their potential as anti-tyrosinase and anti-elastase agents using molecular docking. Materials and methods Carbonate buffer at pH 9.4 was used to extract mucus from H. humphreysiana snails. Lyophilized mucus samples were dissolved in methanol and dichloromethane solvents, filtered, and injected into a UPLC-MS/MS instrument. The data analysis was conducted using MassLynx software. The molecular formulas and spectra were compared with databases such as ChemSpider, PubChem, MassBank, Human Metabolome Database, and the National Institute of Standards and Technology to obtain the metabolomic profile of the sample. Bioactive metabolites were evaluated for ligand–protein interactions using a molecular docking approach with AutoDock tools and AutoDock Vina. Results were visualized in two-dimensional and three-dimensional using Discovery Studio and analyzed for bond affinity energy. Scoring was conducted to identify potential inhibitors of tyrosinase or elastase. Results and conclusion A total of bioactive compounds were identified from the mucus of H. humphreysiana Lea, 1840. Twenty compounds were identified as suspected compounds, and 13 were confirmed. Based on the bioavailability and toxicity characteristics, analysis of affinity energy, and ligand–receptor interaction, about 13 compounds can inhibit tyrosinase, and 12 compounds can inhibit elastase. Indoleacrylic acid and withanone were determined to be lead compounds with anti-tyrosinase activity, while withanone and 7-[2-(1-adamantyl)-2-oxoethyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl) purine-2,6-dione were identified as lead compounds as anti-elastase agents. Metabolomic profiling using UPLC-MS/MS QTOF can identify bioactive compounds for use as test ligands in molecular docking. The presence of lead compounds in H. humphreysiana mucus to inhibit tyrosinase and elastase shows its potential as a whitening and anti-wrinkle agent, respectively. This study initiates the bioprospecting of H. humphreysiana mucus as nutricosmeceuticals for future research.