Computer Science
Development of Synchronization Selection Method in IoT with Secure Channel Bidirectional Communication
The rapid development of wireless communications and mobile computation has given rise to the novel Internet of Things (IoT) systems which is causing considerable research attention and industrial development. However the lack of synchronization between the timers of IoT devices compromises the network's security.
The purpose of this patent application is to present a technique for synchronizing the timepieces of IoT gadgets and establishing a secure channel for the transmission of data from source to destination.
This study proposes a Synchronization Selection Method (SSM) for IoT systems to enhance network security and reduce packet loss.
The method utilizes time-lay synchronization and RSA algorithm-based secure channel establishment. Time lay is a technique that was developed for IoT devices to achieve efficient clock synchronization of sensor nodes. Before synchronizing the sensor nodes' timings the cluster leaders initiate the process. Utilizing a finite number of nodes the proposed method was executed in MATLAB.
Time-lay synchronization involves all network nodes synchronizing their clocks with a third-party clock. In the context of time-lay synchronization the term “third-party clock” refers to a single specific point that contains the time signal that all nodes in the network use as a reference. This third-party clock is outside of the network nodes and acts as the standard for the precise and synchronized time within the network. Therefore it can be deduced that each of the techniques possesses its advantages and disadvantages. Each of the synchronization techniques has the potential to significantly benefit the IoT by offering smart clock synchronization that is more secure. Experimental results demonstrate that the proposed method improves throughput and reduces packet loss compared to existing techniques.
The potential of this patent is highly significant for solving the synchronization problem of IoT devices and enhancing network security with decreased network packet loss.
The SSM would be assessed using the parameters of packet loss and throughput.
Advanced Applications of Artificial Intelligence in Manufacturing Technologies
Patent Selections
ROUGE-SS: A New ROUGE Variant for the Evaluation of Text Summarization
Prior research on abstractive text summarization has predominantly relied on the ROUGE evaluation metric which while effective has limitations in capturing semantic meaning due to its focus on exact word or phrase matching. This deficiency is particularly pronounced in abstractive summarization approaches where the goal is to generate novel summaries by rephrasing and paraphrasing the source text highlighting the need for a more nuanced evaluation metric capable of capturing semantic similarity.
In this study the limitations of existing ROUGE metrics are addressed by proposing a novel variant called ROUGE-SS. Unlike traditional ROUGE metrics ROUGE-SS extends beyond exact word matching to consider synonyms and semantic similarity. Leveraging resources such as the WordNet online dictionary ROUGE-SS identifies matches between source text and summaries based on both exact word overlaps and semantic context. Experiments are conducted to evaluate the performance of ROUGE-SS compared to other ROUGE variants particularly in assessing abstractive summarization models. The algorithm for the synonym features (ROUGE-SS) is also proposed.
The experiments demonstrate the superior performance of ROUGE-SS in evaluating abstractive text summarization models compared to existing ROUGE variants. ROUGE-SS yields higher F1 scores and better overall performance achieving a significant reduction in training loss and impressive accuracy. The proposed ROUGE-SS evaluation technique is evaluated in different datasets like CNN/Daily Mail DUC-2004 Gigawords and Inshorts News datasets. ROUGE-SS gives better results than other ROUGE variant metrics. The F1-score of the proposed ROUGE-SS metric is improved by an average of 8.8%. These findings underscore the effectiveness of ROUGE-SS in capturing semantic similarity and providing a more comprehensive evaluation metric for abstractive summarization.
In conclusion the introduction of ROUGE-SS represents a significant advancement in the field of abstractive text summarization evaluation. By extending beyond exact word matching to incorporate synonyms and semantic context ROUGE-SS offers researchers a more effective tool for assessing summarization quality. This study highlights the importance of considering semantic meaning in evaluation metrics and provides a promising direction for future research on abstractive text summarization.
Applications of the Internet of Things and Data Science for Sustainable Development
Utilizing AspectJ for Defense against Evasive Malware Attacks in Android System
Mobile devices have become an integral part of our digital lives facilitating various tasks and storing a treasure trove of sensitive information. However as more people utilize mobile devices sophisticated cyber threats are emerging to elude traditional security measures.
The use of evasion techniques by malicious actors presents a significant challenge to mobile security necessitating creative solutions. In this work we investigate the potential critical role that the aspect-oriented programming paradigm AspectJ can play in strengthening mobile security against evasion attempts. Evasion techniques cover a wide range of tactics including runtime manipulation code obfuscation and unauthorized data access.
These tactics usually aim to bypass detection and avoid security measures. In order to address the aforementioned issues this paper uses AspectJ to give developers a flexible and dynamic way to add aspects to their coding structures so they can monitor intercept and respond to evasive actions. It illustrates how AspectJ can improve mobile security and counteract the long-lasting risks that evasion techniques present in a dynamic threat landscape.
Consequently this work proposes a novel defense mechanism incorporating AspectJ into a significant paradigm of security against evasion with 91.33% accuracy and demonstrates the successful detection of evasive attacks.
Efficacy of Keystroke Dynamics-based User Authentication in the Face of Language Complexity
This study investigates the impact of language complexity on Keystroke Dynamics (KD) and its implications for accurate KD-based user authentication system performance in smartphones.
This research meticulously analyzes keystroke patterns using 160 volunteers including both frequently typed and infrequently typed texts. Our analysis of 12 anomaly detection algorithms reveals that a simple text-based KD system consistently outperforms its complex counterpart with superior Equal Error Rates (EERs).
As a result the Scaled Manhattan anomaly detector achieves an EER of 2.48% for simple text and an improvement over 2.98% for complex text. The incorporation of soft biometrics further enhances algorithmic performance emphasizing strategies to build resilience into KD-based user authentication systems.
Throughout this study the importance of text complexity is emphasized and innovative pathways are introduced to strengthen KD-based user authentication paradigms.
Parametric Investigation of Rotary Type Magnetorheological Finishing Operation by Batch Gradient Descent Algorithm
The consistency of the magnetorheological process insisted that the Inconel® 718 material should be furnished. This process involves every material from the categories of soft and hard materials.
In this study a cylindrical ferromagnetic work-part was finished using the magnetorheological finishing method.
The strength of the magnetic flux controls the density and forces in processes that are assisted by magnetic fields. The mechanism was studied parametrically in this research work using response surface methodology.
Optimal process parameters were determined using response surface methodology to accurately execute the finishing procedure. Each parameter's percentage consumption to the process's finishing output was also estimated. The finishing of an industrial extrusion punch was carried out using the optimum parameters obtained from the parametric analysis.
The RSM optimisation of process parameters is validated using the batch gradient descent (BGD) algorithm which is the best fit and innovation algorithm for these types of optimization solutions. The mathematical model that BGD provides confirms the RSM mathematical model.
The optimized parameters are useful in controlling the capability of the MR finishing process in various industrial applications.
Application of Remote Sensing Image Classification Utilising Deep Learning in Technological Domains
Remote sensing technology is a powerful tool for a wide range of applications from medical diagnoses to environmental monitoring. Quality inspection inventory management environmental monitoring supply chain analysis and predictive maintenance are just a few of the many industrial uses for remote sensing image classification using deep learning. It's a tool for lowering production costs without sacrificing quality or long-term viability. Remote sensing image classification with deep learning aids production and sustainability by offering data-driven decision-making and useful insights. In this paper we review the application of deep learning techniques in the field of remote sensing data analysis. This paper aims to investigate several techniques for visualising model decisions and to attribute them to specific aspects within the dataset. The proposed techniques include deep convolutional neural networks (CNNs) with saliency stream and RGB stream fusion techniques. In addition we also discuss the use of extreme learning machine (ELM) classifiers with fused features as input for results. Finally we discuss the performance of the proposed techniques on the UC Merced Land-Use dataset Aerial Image dataset (AID) and NWPU-RESISC45 datasets. The results of the experiments demonstrate that the proposed techniques outperform other existing techniques. Additionally the fused features from different streams improve the performance of the model significantly. This paper focused on information on various related research works and their models including datasets. The main purpose is to make the already existing bridge between social life and the computer system even more robust.
Leading-edge Sentiment Analysis: A Survey of Application Context, Challenges and Advanced Techniques
Data is rapidly expanding in today's digital age. The reason for the expansion of data is due to social media sites. The internet produces an enormous quantity of unstructured data every second. Numerous users have many opinions and reviews to impart on everything from items and services to common pastimes. Opinions feelings attitudes impressions etc. concerning subjects products and services are collected and analyzed through a method called sentiment analysis. Web-based networking mediums that rely on textual communication can be overwhelming. Understanding human psychology requires the real-time processing of data using techniques like sentiment analysis.
This study provides a thorough examination of the differences between methods of sentiment analysis as well as its obstacles and emerging trends. The paper exemplifies the analysis's practical uses examines its challenges and outlines common methods of conducting it.
The objective of the current overview is to better understand the market gauge public opinion and make strategic decisions. In addition enterprises governments and scholars can all benefit from conducting a sentiment analysis.
In this study we review and categorize the most widely applied methods of deep learning and machine learning for analyzing sentiment. From the paper we learn that which sentiment analysis technique is the best depends on the data at hand. When confronted with large amounts of data and a lengthy procedure traditional machine learning-based algorithms flop. The ability to train deep learning models to learn more features using larger datasets is why they currently beat machine learning methodologies. Considerations include textual and temporal context as well as data volume.
Regardless of the fact that the English language has traditionally been the focus of research in this field other spoken languages have recently attracted a growing amount of interest. The lack of resources for these languages continues to present numerous obstacles. Consequently it can be an intriguing line of future effort to tackle other natural languages outside English by generating beneficial resources like building databases and addressing the problems with Natural language processing that have been stated in the context of sentiment examination.
The difficulties of sentiment analysis are examined as well with the goal of illuminating potential solutions.
Network Pharmacology and Molecular Docking Integrated with Molecular Dynamics Simulations Investigate the Pharmacological Mechanism of Yinchenhao Decoction in the Treatment of Non-alcoholic Fatty Liver Disease
Non-alcoholic Fatty Liver Disease (NAFLD) has become a significant health and economic burden globally. Yinchenhao decoction (YCHD) is a traditional Chinese medicine formula that has been validated to exert therapeutic effects on NAFLD.
The current study aimed to explore the pharmacological mechanisms of YCHD on NAFLD and further identify the potential active compounds acting on the main targets.
Compounds in YCHD were screened and collected from TCMSP and published studies and their corresponding targets were obtained from the Swisstargetprediction and SEA databases. NAFLD-related targets were searched in the GeneCards and DisGeNet databases. The “compound-intersection target” network was constructed to recognize the key compounds. Moreover a PPI network was constructed to identify potential targets. GO and KEGG analyses were performed to enrich the functional information of the intersection targets. Then molecular docking was used to identify the most promising compounds and targets. Finally molecular dynamics (MD) simulations were performed to verify the binding affinity of the most potential compounds with the key targets.
A total of 53 compounds and 556 corresponding drug targets were collected. Moreover 2684 NAFLD-related targets were obtained and 201 intersection targets were identified. Biological processes including the apoptotic process inflammatory response xenobiotic metabolic process and regulation of MAP kinase activity were closely related to the treatment of NAFLD. Metabolic pathways non-alcoholic fatty liver disease the MAPK signaling pathway and the PI3K-Akt signaling pathway were found to be the key pathways. Molecular docking showed that quercetin and isorhamnetin were the potential active compounds while AKT1 IL1B and PPARG were the most promising targets. MD simulations further verified that the binding of PPARG-isorhamnetin (-35.96 ± 1.64 kcal/mol) and AKT1-quercetin (-31.47 ± 1.49 kcal/mol) was due to their lowest binding free energy.
This study demonstrated that YCHD exerts therapeutic effects for the treatment of NAFLD through multiple targets and pathways providing a theoretical basis for further pharmacological research on the potential mechanisms of YCHD in NAFLD.
Repurposing of Compounds from Streptomyces spp. as Potential Inhibitors of Aminoacyltransferase FemA: An Essential Drug Target against Antibiotic-resistant Staphylococcus aureus
Drug-resistant Staphylococcus aureus represents a substantial healthcare challenge worldwide and its range of available therapeutic options continues to diminish progressively. Thus this study aimed to identify potential inhibitors against FemA a crucial protein involved in the cell wall biosynthesis of S. aureus.
The screening process involved a comprehensive structure-based virtual screening on the StreptomDB database to identify ligands with potential inhibitory effects on FemA using AutoDock Vina. The most desirable ligands with the highest binding affinity and pharmacokinetic properties were selected. Two ligands with the highest number of hydrogen bonds and hydrophobic interactions were further analyzed by molecular dynamics (MD) using the GROMACS version 2018 simulation package.
Six H-donor conserved residues were selected as protein active sites including Arg-220 Tyr-38 Gln-154 Asn-73 Arg-74 and Thr-24. Through virtual screening a total of nine compounds with the highest binding affinity to the FemA protein were identified. Frigocyclinone and C21H21N3O4 exhibited the highest binding affinity and demonstrated favorable pharmacokinetic properties. Molecular dynamics analysis of the FemA-ligand complexes further indicated desirable stability and reliability of complexes reinforcing the potential efficacy of these ligands as inhibitors of FemA protein.
Our findings suggest that Frigocyclinone and C21H21N3O4 are promising inhibitors of FemA in S. aureus. To further validate these computational results experimental studies are planned to confirm the inhibitory effects of these compounds on various S. aureus strains. Combining computational screening with experimental validation contributes valuable insights to the field of drug discovery in comparison to the classical drug discovery approaches.
Molecular Mechanism Analysis of the Effect of Hederagenin Combined with L-OHP on Chemosensitivity of AGS/L-OHP based on Network Pharmacology
This study aimed to evaluate the pharmacological mechanism of Hederagenin (HD) combined with oxaliplatin (L-OHP) in treating gastric cancer (GC) through network pharmacology combined with experimental verification.
Network pharmacology methods were used to screen potential targets for HD L-OHP and GC-related targets from public databases and the intersection of the three gene sets was taken. Cross genes were analyzed through protein-protein interaction (PPI) networks to predict core targets and related pathways were predicted through GO and KEGG enrichment analysis. The experimental results were verified by the in vitro experiments. HD was applied on AGS/L-OHP cells and then cellular chemosensitivity and the expressions of P-gp Survivin Bcl-2 p-Akt and p-PI3K genes were detected. Wound assay and Transwell Chamber assay were employed to detect the effect of HD on AGS/L-OHP cells. Nude mice xenograft models transfected using AGS/L-OHP cells were also treated with HD in order to verify the results. The size and weight of the tumor as well as the expressions of P-gp Survivin Bcl-2 p-Akt and p-PI3K genes were also measured.
KEGG analysis showed that the anti-gastric cancer effect of HD was mediated mainly by PI3K-Akt signaling pathways. The PI3K-Akt signaling pathway containing more enriched genes may play a greater role in anti-gastric cancer. It was observed that for AGS/L-OHP cells jointly treated with HD and L-OHP their activity migration and invasion were significantly lower than those treated only using HD or L-OHP group. Moreover expressions of p-Akt p-PI3K Bcl-2 P-gp and Survivin for the HD+L-OHP group decreased significantly. Results of the in vivo experiments showed that the sizes and weights of tumors in the HD+L-OHP group were the lowest compared to the HD group and L-OHP group.
Our findings suggest that HD may reduce the resistance of AGS/L-OHP cells to L-OHP by regulating the PI3K/Akt signaling pathway.
Uncovering the Mechanisms of Cinnamic Acid Treating Diabetic Nephropathy based on Network Pharmacology, Molecular Docking, and Experimental Validation
Cinnamic acid (Cinn) is a phenolic acid of Cinnamomum cassia (L.) J. Presl. that can ameliorate diabetic nephropathy (DN). However comprehensive therapeutic targets and underlying mechanisms for Cinn against DN are limited.
In this study a network pharmacology approach and in vivo experiments were adopted to predict the pharmacological effects and mechanisms of Cinn in DN therapy.
The nephroprotective effect of Cinn on DN was investigated by a streptozotocin-induced diabetes mellitus (DM) mouse model. The protein-protein interaction network of Cinn against DN was established by a network pharmacology approach. The core targets were then identified and subjected to molecular docking with Cinn.
Cinn treatment effectively restored body weight ameliorated hyperglycemia and reduced kidney dysfunction markers in DM mice also demonstrating a reduction in tissue injury. Network pharmacology analysis identified 298 DN-Cinn co-target genes involved in various biological processes and pathways. Seventeen core targets were identified eight of which showed significant differential expression in the DN and healthy control groups. Molecular docking analysis revealed a strong interaction between Cinn and PTEN. Cinn treatment downregulated the PTEN protein expression in DM mice.
This study revealed the multi-target and multi-pathway characteristics of Cinn against DN. Cinn improved renal pathological damage of DN which was related to the downregulation of PTEN.
An In silico Study on B-cell Epitope Mapping of Acinetobacter baumannii Outer Membrane Protein K
Acinetobacter baumannii is one of the main causes of nosocomial infections. No vaccine has yet been licensed for use in humans and efforts are still ongoing.
In the present study we have predicted the B-cell epitopes of A. baumannii’s outer membrane protein K (OMPK) by using epitope prediction algorithms as possible vaccine candidates for future studies.
The linear B-cell epitopes were predicted by seven different prediction tools. The 3D structure of OMPK was modeled and used for discontinuous epitope prediction by ElliPro and DiscoTope 2.0 tools. The final linear epitopes and the discontinuous epitope segments were checked for potential allergenicity toxicity human similarity and experimental records. The structure and physicochemical features of the final epitopic peptide were assessed by numerous bioinformatics tools.
Many B-cell epitopes were detected that could be assessed for possible antigenicity and immunogenicity. Also an epitopic 22-mer region (peptide) of OMPK was found that contained both linear and discontinuous B-cell epitopes. This epitopic peptide has been found to possess appropriate physicochemical and structural properties to be an A. baumannii vaccine candidate.
Altogether here the high immunogenic B-cell epitopes of OMPK have been identified and a high immunogenic 22-mer peptide as an A. baumannii vaccine candidate has been introduced. The in vitro/in vivo studies of this peptide are recommended to decide its real efficacy and efficiency.
Comparative Study on Sedative and Hypnotic Effects of Crude and Parched Semen Ziziphi Spinosae: Integration of Network Pharmacology and In Vivo Pharmacological Evaluation
This study aimed to investigate the medicinal properties of SZS before and after processing and provide novel insights into its potential for treating insomnia.
This study employed the network pharmacology platform to gather information on the chemical composition of SZS human targets genes molecular networks and pathways associated with insomnia treatment using SZS. Liquid chromatography-tandem mass spectrometry (LC-MS/MS) was utilized to analyze the chemical profiles of crude SZS parched SZS and their combined decoction. The effects of different SZS products on p-chlorophenylalanine-induced insomnia mice were evaluated through pentobarbital-induced sleep tests behavioral analyses examination of brain tissue-related mRNA levels and measurement of plasma neurotransmitters aiming to explore the sedative and hypnotic effects of various SZS products.
SZS was found to contain a total of 47 genes including 22 target genes associated with insomnia. These genes may contribute to the sedative and hypnotic effects through 9 related pathways and 69 biological processes. The active components of SZS remained consistent before and after processing. Jujuboside B was found in higher concentrations in crude SZS while jujuboside A was more abundant in parched SZS. Additionally SZS exhibited reduced locomotor activity in mice enhanced the hypnotic effect of pentobarbital sodium and decreased the levels of acetylcholinesterase α-1B adrenergic receptor and solute carrier family 6 member 4 mRNA in the cortex and hippocampus of mice. The levels of acetylcholine choline acetyltransferase 5-hydroxyindoleacetic acid and glutamate in plasma increased with the hypnotic effect being proportional to the dosage of the drug.
SZS demonstrates sedative and hypnotic effects potentially mediated by its influence on neurotransmitter levels and related receptors within the central nervous system. There was a slight variation in regulatory capabilities before and after SZS processing with the combined decoction of crude and parched SZS exhibiting a more pronounced effect particularly at higher dosages.
Natural Compound Dioscin Targeting Multiple Cancer Pathways through its High Affinity Binding to B Cell Lymphoma-2
The study aimed to explore the crucial genes involved in cancer-related biological processes including EMT autophagy apoptosis anoikis and metastasis. It also sought to identify common genes among the pathways linked to these biological processes determine the level of Bcl-2 expression in various types of cancers and find a potent inhibitor of Bcl-2 among natural compounds.
Common genes involved in the pathways related to EMT autophagy apoptosis anoikis and metastasis were explored and the level of the most frequently overexpressed gene that was Bcl-2 in various types of cancers was analyzed by gene expression analysis. A set of 102 natural compounds was sorted according to their docking scores using molecular docking and filtering. The top-ranked molecule was chosen for additional molecular dynamics (MD) simulation for 100 ns. Differential gene expression analysis was performed for Dioscin using GEO2R.
The study identified four common genes Bcl-2 Bax BIRC3 and CHUK among the pathways linked to EMT autophagy apoptosis anoikis and metastasis. Bcl-2 was highly overexpressed in many cancers including Acute Myeloid Leukemia Diffuse large B cell lymphoma and Thymoma. The Dioscin structure in the Bcl-2 binding site received the highest docking score and the most relevant interactions. Dioscin's determined binding free energy by MM/GBSA was -52.21 kcal/mol while the same calculated by MM/PBSA was -9.18 kcal/mol. A p-value of less than 0.05 was used to determine the statistical significance of the analysis performed using GEO2R. It was observed that Dioscin downregulates Bcl-2 BIRC3 and CHUK and upregulates the pro-apoptotic protein Bax.
The study concluded that Dioscin has the potential to act as a protein inhibitor with a noteworthy value of binding free energy and relevant interactions with the Bcl-2 binding site. Dioscin might be a good alternative for targeting multiple cancer pathways through a single target.
Design, Synthesis, Antitumor Activity Evaluation, and Molecular Dynamics Simulation of Some 2-aminopyrazine Derivatives
Cancer poses a great threat to human health and effective drugs to treat it are always needed. Several compounds containing a 2-aminopyrazine framework have been identified as antitumor agents with SHP2 inhibition activities. This current work aimed to search for more potent novel compounds possessing a 2-aminopyrazine moiety with antitumor activities.
A series of 12 novel 2-aminopyrazine derivatives was synthesized and their structures were confirmed by spectroscopic techniques. The inhibitory activities of all the synthesized compounds against MDA-MB-231 and H1975 cancer cell lines were evaluated by an MTT assay. The most potent compound 3e was analyzed by flow cytometry. Subsequently computational studies were performed to investigate the possible antitumor mechanisms of compound 3e.
The results indicated that compound 3e exhibited potent antitumor activities with IC50 values of 11.84 ± 0.83 μM against H1975 cells and 5.66 ± 2.39 μM against MDA-MB-231 cells which were more potent than the SHP2 inhibitor GS493 (IC50 = 19.08 ± 1.01 μM against H1975 cells and IC50 = 25.02 ± 1.47 μM against MDA-MB-231 cells). Further analysis by flow cytometry demonstrated that compound 3e induced cell apoptosis in H1975 cells. The results of the molecular docking and MD simulations including RMSD RMSF PCA DCCM and binding energy and decomposition analyses revealed that compound 3e probably selectively inhibited SHP2.
A new compound having a 2-aminopyrazine substructure with potent inhibitory activities against the H1975 and MDA-MB-231 cancer cells was obtained meriting further investigation as an antitumor drug.
Chemical Synthesis, Biological Evaluation, and Cheminformatics Analysis of a Group of Chlorinated Diaryl Sulfonamides: Promising Inhibitors of Cholesteryl Ester Transfer Protein
Hyperlipidemia is characterized by an abnormally elevated serum cholesterol triglycerides or both. The relationship between an elevated level of LDL and cardiovascular diseases is well-established. Cholesteryl ester transfer protein (CETP) is an enzyme that moves cholesterol esters and triglycerides between LDL VLDL and HDL. CETP inhibition leads to a reduction in cardiovascular disease by raising HDL and minimizing LDL.
This study synthesized ten meta-chlorinated benzene sulfonamides 6a-6j and explored their structure-activity relationship.
The synthesized molecules were characterized using 1H-NMR 13C-NMR IR and HR-MS. Moreover cheminformatics analyses included pharmacophore mapping LibDock studies and cheminformatics characterization using 2-dimensional (2D) molecular descriptors and principal component analysis.
Based on in vitro functional CETP assays compounds 6e 6i and 6j demonstrated the strongest inhibitory activities against CETP reaching 100% inhibition. The inhibitory activity of compounds 6a-6d and 6f-6h ranged from 47.5% to 96.5% at 10 µM concentration. Pharmacophore mapping results suggested CETP inhibitory action while the docking scores and calculated binding energies predicted favoring binding at the CETP active site. Best-scoring docking poses predicted critical hydrophobic features corresponding to key interactions with His232 and Cys13. Cheminformatics analysis using 2D molecular descriptors indicated that the synthesized compounds span various physicochemical properties and drug-likeness.
It was found that a chloro moiety at the ortho-position or a nitro group at the meta and para-positions improves the CETP inhibitory activity of synthesized analogs. Computational studies suggest the formation of stable ligand-protein complexes between compounds 6a-6j and CETP.
Computational Study of Antimicrobial Peptides for Promising Therapeutic Applications against Methicillin-resistant Staphylococcus aureus
Methicillin-resistant Staphylococcus aureus (MRSA) is a causative agent for multiple drug-resistant diseases and is a prime health concern. Currently antibiotics like vancomycin daptomycin fluoroquinolones linezolid fifth-generation cephalosporin and others are available in the market for the treatment of MRSA infection.
With the increasing prevalence of drug-resistant cases researchers are actively investigating alternative strategies to combat MRSA including the exploration of peptide therapeutics. This study employed computational methods to prospect for potential Antimicrobial Peptides (AMPs).
A total of One hundred and fifty antimicrobial peptides were explored based on physicochemical properties. The results showed that Clavanin B was the most appropriate candidate. Molecular Docking and Molecular Dynamics Simulation results showed the protein-peptide interaction of the MRSA target proteins Penicillin Binding Protein 2a and Panton-Valentine Leukocidin Toxin with the Antimicrobial Peptide Clavanin B.
Currently the antimicrobial peptide database highlights Clavanin B's role as an anti-HIV peptide. Moreover this investigation proposes Clavanin B as a viable repurposed drug for treating MRSA underscoring its potential deployment in the management of MRSA infections.