Recent advances in anti-infective drug discovery最新文献

{"title":"Computational Strategies for Investigating Phytochemicals in Drug-resistant Tuberculosis.","authors":"Dipika Rani Sahu, Biswa Mohan Sahoo, Ashirbad Nanda, Jasma Jena, Subas Chandra Dinda, Bhupendra Singh, Shikha Sharma, Anurag Agrawal","doi":"10.2174/0127724344482693260914044311","DOIUrl":"https://doi.org/10.2174/0127724344482693260914044311","url":null,"abstract":"<p><strong>Introduction: </strong>Tuberculosis (TB) is a serious global health concern precipitated by the pathogen Mycobacterium tuberculosis. The manifestation of drug-resistant forms of tuberculosis, such as extensively drug-resistant (XDR) and multidrug-resistant (MDR) strains, makes treatment more difficult.</p><p><strong>Methods: </strong>Innovative methods are required to find novel therapies because traditional drug development procedures are expensive and time-consuming. So, computational phytochemistry, which utilizes computer-aided techniques to create and find novel medications from natural plant molecules, provides new opportunities for the discovery of antitubercular agents. (DR-TB). This review aims to critically evaluate the potential of computational phytochemistry in accelerating the discovery of phytochemical-based therapeutics against drug-resistant tuberculosis. Relevant literature was examined, focusing on computational approaches including molecular docking, virtual screening, quantitative structure- activity relationship (QSAR) analysis, molecular dynamics (MD) simulations, artificial intelligence- assisted screening, pharmacophore modeling, and ADMET prediction for identifying promising anti-TB phytochemicals targeting key Mycobacterium tuberculosis proteins.</p><p><strong>Results: </strong>The reviewed studies revealed that several classes of phytochemicals, including flavonoids, alkaloids, terpenoids, and phenolic compounds, demonstrated strong binding affinities toward validated drug-resistant TB targets such as InhA, DprE1, KasA, PknB, and DNA gyrase. Studies employing integrated computational workflows combining molecular docking, molecular dynamics simulations, and ADMET analyses provided more reliable predictions than docking-only approaches, facilitating the identification and optimization of potential anti-TB lead compounds.</p><p><strong>Discussion: </strong>Given the prevalence of DR-TB and the shortcomings of existing treatments, this strategy tackles the urgent need for novel treatments. By fusing the enormous diversity of plant chemicals with computational capacity, this research offers a viable path for the revelation and development of unprecedented natural product-based anti-TB medications.</p><p><strong>Conclusion: </strong>Computational phytochemistry represents a promising and cost-effective strategy for prioritizing phytochemicals against MDR/XDR-TB. These encouraging in silico findings must be translated into successful treatments for drug-resistant tuberculosis, which will require more in vitro antimycobacterial screening, target-based biochemical assays, pharmacokinetic and toxicity studies, in vivo efficacy evaluation in tuberculosis models, and ultimately clinical validation. Future studies should also integrate artificial intelligence- driven drug discovery and multi-target screening approaches to improve hit identification and lead optimization for combating drug-resistant tuberculosis.</p>","PeriodicalId":74643,"journal":{"name":"Recent advances in anti-infective drug discovery","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2026-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149186565","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Changing Burden of Opportunistic Infections in the New ART Era.","authors":"Surajit Chakraborty, Jai Ranjan","doi":"10.2174/0127724344511817260923222302","DOIUrl":"https://doi.org/10.2174/0127724344511817260923222302","url":null,"abstract":"<p><strong>Introduction: </strong>Human immunodeficiency virus (HIV) remains a major global health challenge, characterized by progressive CD4⁺ T-cell depletion leading to opportunistic infections (OIs) and acquired immunodeficiency syndrome (AIDS). Despite widespread antiretroviral therapy (ART) coverage, significant disparities persist, particularly in resource-limited settings. This review critically appraises the evolving burden and spectrum of OIs in the pre- and post-ART eras.</p><p><strong>Methods: </strong>A comprehensive literature search for this narrative review was conducted in PubMed, Embase, Web of Science, and Google Scholar using the most relevant keywords focused on epidemiological trends, clinical manifestations, and outcomes of OIs across ART eras, combined with the Boolean operator \"AND\". Studies published in English from inception through April 5, 2026, were included.</p><p><strong>Results: </strong>The pre-ART era was marked by a high incidence of severe, disseminated OIs. The advent of combination ART, particularly highly active ART (HAART), led to substantial immune restoration and a marked decline in the incidence and severity of most OIs. Notably, CMV disease, Kaposi's sarcoma, tuberculosis, and Pneumocystis pneumonia have significantly decreased in PLWH in the post-ART period. However, OIs persist in individuals with delayed diagnosis, poor adherence, or treatment failure. Additionally, the post-ART era has seen emerging challenges, including immune reconstitution inflammatory syndrome (IRIS), antimicrobial resistance, chronic viral co-infections, and a rising burden of non-AIDS-defining malignancies.</p><p><strong>Discussion: </strong>ART has transformed HIV into a chronic, manageable condition for most patients. Most studies show an ART-associated decline in the epidemiology of OIs in HIV, shifting the pattern from acute, life-threatening infections to a manageable chronic infectious condition, with or without immune-mediated complications such as IRIS. However, persistent inequities in ART access, late presentation, and incomplete immune recovery sustain the global burden of OIs.</p><p><strong>Conclusion: </strong>Although ART has dramatically reduced OI-related morbidity and mortality, these infections remain a significant concern. Strengthening early diagnosis, ensuring universal ART access, and improving adherence are essential to further reduce the burden of HIV-associated OIs.</p>","PeriodicalId":74643,"journal":{"name":"Recent advances in anti-infective drug discovery","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2026-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149171785","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Current and Emerging Drug Therapy for Acne Vulgaris: A Comprehensive Review.","authors":"Ankur, Ravinder Verma, Deepak Kaushik, Charit Kumar, Manish Yadav, Rakesh Redhu","doi":"10.2174/0127724344483799260920072308","DOIUrl":"https://doi.org/10.2174/0127724344483799260920072308","url":null,"abstract":"<p><p>Acne vulgaris is a highly prevalent chronic inflammatory disorder of the pilosebaceous unit that affects the majority of adolescents and young adults. Its pathogenesis is multifactorial and is driven largely by hormonal dysregulation, which promotes excess sebum production and follicular hyperkeratinisation, resulting in pore occlusion and the characteristic inflammatory lesions accompanied by swelling and erythema. Acne is caused by Cutibacterium acnes, which colonizes and activates acquired and innate immune responses. Acne is also produced owing to stimulation of the IGF-1 factor, disturbance of the omega-3 and omega-6 cycles, suppression of FoxO1, and activation of mTORC1, which assists in boosting sebum production. Proven treatments target these mechanisms by utilizing systemic and topical drug-delivery systems. Topical retinoids, which have antiinflammatory and anti-acne properties, such as azelaic acid, benzoyl peroxide, salicylic acid, dapsone, and topical or oral antibiotics, are used to treat acne. However, these formulations have limitations, including the need for prolonged treatment, persistent skin irritation, and the development of antibiotic resistance. To overcome these limitations, novel approaches have been utilized, including AI, nano-based formulations, nanoemulsions, semi-synthetic formulations, and herbal formulations. Recent improvements in acne therapy have focused on enhancing effectiveness and safety. The goal of recent developments in acne therapy is to improve treatment efficacy and safety. New drug delivery systems incorporating nanotechnology improve targeting of damaged areas and reduce side effects.</p>","PeriodicalId":74643,"journal":{"name":"Recent advances in anti-infective drug discovery","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2026-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149119639","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Influence of Major Histocompatibility Complex (MHC) Diversity on Immune Modulation, Pathogenesis, and Control of Lumpy Skin Disease Virus.","authors":"Siddhant Krishna, Qumar Negar, Pawan Kumar Goswami, Ranjeet Kumar, Arvind Kumar Patel, Neha Singh","doi":"10.2174/0127724344483412260825060606","DOIUrl":"https://doi.org/10.2174/0127724344483412260825060606","url":null,"abstract":"&lt;p&gt;&lt;strong&gt;Introduction: &lt;/strong&gt;Lumpy Skin Disease Virus (LSDV), a member of the genus Capripoxvirus within the family Poxviridae, is an economically important transboundary viral pathogen affecting cattle and water buffalo. The disease causes severe production losses through decreased milk yield, infertility, hide damage, reduced growth performance, and occasional mortality. The rapid geographic spread of LSDV, together with its vectorborne transmission and emerging recombinant strains, has intensified the need for improved understanding of viral pathogenesis, host immune responses, and effective prevention strategies. In particular, the role of the bovine Major Histocompatibility Complex (BoLA/MHC) in regulating antiviral immunity, disease susceptibility, and vaccine responsiveness has gained increasing scientific attention.&lt;/p&gt;&lt;p&gt;&lt;strong&gt;Methods: &lt;/strong&gt;This review summarises the published literature related to the epidemiology, transmission, structure, pathogenesis, diagnosis, prevention, and control of LSDV, with special emphasis on the immunological and molecular role of bovine MHC molecules. Relevant studies concerning BoLA-mediated antigen presentation, immunoinformaticsbased epitope prediction, vaccine development, antiviral drug repurposing, molecular docking, genomic surveillance, and diagnostic approaches, including PCR- and ELISAbased assays, were critically evaluated. Recent advances in computational biology, molecular virology, and host-pathogen interaction studies were also reviewed.&lt;/p&gt;&lt;p&gt;&lt;strong&gt;Results: &lt;/strong&gt;The reviewed studies demonstrate that Lumpy Skin Disease Virus (LSDV) possesses a complex double-stranded DNA genome enabling immune modulation and efficient transmission through arthropod vectors such as mosquitoes, ticks, and biting flies. Disease progression involves systemic viral replication, vascular injury, dermal necrosis, and inflammatory skin lesions. Real-time PCR remains the most sensitive diagnostic method for early detection, while ELISA supports surveillance. Evidence highlights the central role of bovine Major Histocompatibility Complex (BoLA) molecules in antigen presentation and T-cell activation. Computational studies identified promising BoLA-binding epitopes and repurposed antiviral candidates, including ivermectin, theaflavin, canagliflozin, and tepotinib, for future therapeutic development.&lt;/p&gt;&lt;p&gt;&lt;strong&gt;Discussion: &lt;/strong&gt;Current evidence indicates that effective LSDV control requires integration of molecular diagnostics, vector management, vaccination, and host immunogenetics. BoLAguided immunoinformatics provides promising opportunities for developing multi-epitope vaccines, although experimental validation remains essential. Similarly, repurposed antiviral candidates require comprehensive in vivo and pharmacological evaluation before clinical application. Future research should focus on elucidating viral immune-evasion mechanisms, validating predicted epitopes, and translating computatio","PeriodicalId":74643,"journal":{"name":"Recent advances in anti-infective drug discovery","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2026-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148945960","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Frontiers in Ocular Therapy: Linking Nanoparticles to Patho- Therapeutic Outcomes in Keratitis Treatment.","authors":"Ruchi Tiwari, Dharmamoorthy G, Vasanth Kumar Mohan, Iswariya V T, Ronald Darwin C","doi":"10.2174/0127724344448399260619162243","DOIUrl":"https://doi.org/10.2174/0127724344448399260619162243","url":null,"abstract":"<p><p>Keratitis is a critical inflammation of the cornea caused by chemical agents due to bacterial, fungal, or viral pathogens. It significantly contributes to the global burden of vision loss and blindness in older adults. Antimicrobial treatment helps fight different types of bacteria. Conventional treatments are less effective owing to poor ocular drug bioavailability, rapid tear clearance, and drug-resistant microbes. Recent developments in nanotechnology hold promise for circumventing these limitations via improved delivery, targeting, and combination therapies. This study provides a critical review of the pathogenesis of microbial keratitis and a systematic assessment of emerging therapeutic approaches based on nanotechnology, including piezodynamic therapy (PZDT), photothermal therapy (PTT), photodynamic therapy (PDT), nanoenzymes, and metal ions. The assessment of each modality is based on its mechanism of action, effectiveness against biofilm-embedded pathogens, ability to modulate immune responses, and potential use with advanced drug delivery systems, such as microneedle patches, functionalized nanoparticles, and responsive hydrogels. This review also highlights the role of nanocarriers in improving drug retention, reducing systemic toxicity, and enabling targeted drug delivery to infected corneal tissue. Toxicity, regulatory hurdles, and therapeutic consistency pose challenges to clinical translation. This review presents a comprehensive outlook on the potential of nanomedicine in keratitis therapy using microbiology, immunology, materials science, and clinical ophthalmology. The goal is to inform future research and foster interdisciplinary approaches that will result in treatments that are more effective, safer, and patient-focused for this vision-impairing condition. Nanotechnology-enabled ocular therapies may overcome existing drug delivery limitations and improve clinical outcomes in microbial keratitis, as noted in this review.</p>","PeriodicalId":74643,"journal":{"name":"Recent advances in anti-infective drug discovery","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2026-07-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148400012","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Polysaccharide-functionalized Nanoemulsions for Enhanced Gastric Targeting in Helicobacter pylori-induced Peptic Ulcers: An Integrative Drug-delivery Perspective.","authors":"Pranav Sisodia, Shikha Baghel Chauhan, Chirag Jain, Indu Singh","doi":"10.2174/0127724344466961260618052224","DOIUrl":"https://doi.org/10.2174/0127724344466961260618052224","url":null,"abstract":"<p><p>Helicobacter pylori infection causes peptic ulcer disease that affects a huge population of the world. The resistance to antibiotics is increasing so fast that the efficacy of the traditional eradication therapies is declining, as the bacterium can develop protective biofilms, and mutations in the genes 23SrRNA (responding to clarithromycin), and rdxA (responding to metronidazole) are emerging. This review discusses how polysaccharide- coated nanoemulsions (PCNs) can be a promising new way of drug delivery to address these major problems. In this review, the preclinical information on PCN development and application is gathered. Colloidal mixtures of oil and water (so-called nanoemulsions (NEs)) could be produced by high-energy processes (high-pressure homogenization and ultrasonication) or by low-energy processes (phase inversion temperature). NEs enhance the bioavailability and solubility of poorly soluble antibiotics or natural bioactive compounds (curcumin). The polysaccharide coating is advantageous in two aspects: Mucoadhesion, the association to the gastric negative mucosa, which increases gastroretention, thereby prolonging the period of contact of the drug where the infection is occurring. Increased penetration, through which the small size and polymer properties of the nanocarrier enable its penetration through bacterial biofilms, which is a major cause of therapy failure. This breach and bombardment strategy can attain high local levels of drugs, overcoming resistance mechanisms such as efflux pumps and getting rid of persisting bacteria by co-encapsulating antibiotics with biofilm-disrupting agents. PCNs come out as an alternative that can help enhance the eradication rates of H. pylori. This nanoformulation can be an effective answer to improve clinical outcomes in the management of peptic ulcers by improving drug stability, targeting the gastric mucosa, and overcoming the issue of antibiotic resistance, as well as biofilm challenges.</p>","PeriodicalId":74643,"journal":{"name":"Recent advances in anti-infective drug discovery","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2026-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148400148","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Global Therapeutic Approaches to Restrict SARS-CoV-2 Infection: A Review.","authors":"Seema Rohilla, Rahul Sharma, Shivam Kumar Handa, Sumit Maan","doi":"10.2174/0127724344386727251103080314","DOIUrl":"https://doi.org/10.2174/0127724344386727251103080314","url":null,"abstract":"<p><p>The World Health Organisation (WHO) classified the novel coronavirus, known as SARS-CoV-2, as a public health catastrophe of worldwide concern in late 2019 because of its severe economic damage and unexpected global medical crisis. This illness has spread to over 200 different nations and territories as of June 2020, with approximately 7.6 million confirmed instances and over 0.42 million verified deaths. The hunt for an effective treatment is accelerating, although a number of vaccine candidates have entered clinical investigations, and little information about their safety and effectiveness in humans has been made public. Traditionally, serious respiratory infections are treated with natural medicinal products. The optimum stability and ease of manufacturing scale-up make oral formulations ideal candidates for prophylactics. In the present review, we have summarized the etiology and the inhibitory effect of allopathic, Ayurvedic, homeopathic, and Chinese medicines against human coronavirus. We have demonstrated that repurposing several readily accessible drugs and herbal remedies as preventive measures can be an effective way to prevent or at least slow down virus transmission.</p>","PeriodicalId":74643,"journal":{"name":"Recent advances in anti-infective drug discovery","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2026-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148399953","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Rational Design, Synthesis, Molecular Docking, and Evaluation of Thioridazine-modified Tetrahydrocarbazole Derivatives as Antitubercular Agents.","authors":"Satheeshkumar Sellamuthu, Boopathi Thangaraj, Dileep Kumar","doi":"10.2174/0127724344447896260611074636","DOIUrl":"https://doi.org/10.2174/0127724344447896260611074636","url":null,"abstract":"<p><strong>Introduction: </strong>Although thioridazine has shown antitubercular potential, its neuroleptic effects limit its safe repurposing as an anti-TB agent. This study aimed to develop thioridazine-based drug candidates with reduced ability to cross the BBB while retaining antitubercular efficacy.</p><p><strong>Methods: </strong>The synthesized tetrahydrocarbazole derivatives were evaluated for antitubercular and antibacterial activity using the Alamar Blue and disc diffusion assays, respectively, alongside BBB permeability (PAMPA) and cytotoxicity (MTT, VERO cells) assessments.</p><p><strong>Results: </strong>Compounds 10e, 11e, and 13e exhibited the strongest activity against the M. tuberculosis H37Rv with an MIC of 3.13 μg/mL. The activity was associated with meta- and para-substituted nitro and carboxylic groups, whereas ortho substitution and other substituents reduced potency. The activity of these compounds was comparable to that of pyrazinamide but lower than that of isoniazid and ethambutol. The compounds showed greater antibacterial activity against S. aureus than E. coli. The PAMPA-BBB permeability study showed reduced permeability compared with thioridazine (2.1-2.6 × 10⁻⁸ m/s). Cytotoxicity study demonstrated high selectivity towards M. tuberculosis over VERO cells (SI > 44). Docking analysis suggested a favorable interaction with CmaA2.</p><p><strong>Discussion: </strong>The electron-withdrawing substituents at meta- and para-positions enhanced antitubercular potency, whereas ortho substitution was found unfavorable. Although MIC values approached those of pyrazinamide, therapeutic equivalence cannot be assumed due to mechanistic differences. Reduced BBB permeability suggests improved CNS safety over thioridazine, though limited CNS exposure may still occur. High selectivity and CmaA2 binding support these compounds as promising leads, warranting further validation.</p><p><strong>Conclusion: </strong>Thioridazine-derived tetrahydrocarbazoles showed antitubercular activity against M. tuberculosis H37Rv with MIC values comparable to pyrazinamide. Further, the lead compounds demonstrated reduced BBB permeability and favourable selectivity towards M. tuberculosis over VERO cells. The docking study provided supportive, nonmechanistic insights into possible CmaA2 interaction. These findings warrant further in vivo evaluation and mechanistic investigation.</p>","PeriodicalId":74643,"journal":{"name":"Recent advances in anti-infective drug discovery","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2026-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148392821","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A Comprehensive Review on Antimicrobial Evaluations of Thiazole and Oxindole Derivatives.","authors":"Mohd Faiyyaz, Abdul Rahman Khan, Iqbal Azad","doi":"10.2174/0127724344455035260615103948","DOIUrl":"https://doi.org/10.2174/0127724344455035260615103948","url":null,"abstract":"<p><p>Antimicrobial resistance (AMR) is now driven by the increasing failure of standard antibiotics and antifungals, highlighting the urgent need for new therapeutic agents. Heterocyclic compounds, such as thiazole and oxindole, have been targeted in medicinal chemistry due to their structural diversity, favorable pharmacokinetic profiles, and broad biological potential. Thiazole derivatives exhibit potent antibacterial and antifungal activities, owing to structural modifications or combinations with other drugs. Oxindole-based compounds also offer advantages due to their conformational flexibility and druglikeness profiles. Several studies have investigated hybrid molecules incorporating thiazole and oxindole scaffolds, focusing on their antimicrobial activities. Here, we reported various thiazole and oxindole scaffolds with antimicrobial activity, focusing on recent strategies for synthetic combination and their structure-activity relationship (SAR).</p>","PeriodicalId":74643,"journal":{"name":"Recent advances in anti-infective drug discovery","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2026-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148392848","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"In Silico Guided Synthesis and Biological Evaluation of s-Triazine Derivatives as Potential Antibacterial Agents.","authors":"Khyatirupa Sarma, Zartaj Washmin Banu, Lima Patowary, Aminul Islam, Nasreen Ahmed, Seemanta Nayan Das, Rinkita Roy, Sonam Bhutia, Jun Moni Kalita","doi":"10.2174/0127724344446544260614183206","DOIUrl":"https://doi.org/10.2174/0127724344446544260614183206","url":null,"abstract":"<p><strong>Introduction: </strong>The 1, 3, 5 symmetric triazine ring is widely explored in drug design and discovery due to its broad pharmacological activities and structural versatility. The present study focuses on the development of novel triazine derivatives with potential antibacterial properties.</p><p><strong>Methods: </strong>A library of molecules was designed, and the molecules were screened using molecular docking, and the top 8 lead-like candidates were selected for synthesis. Selected molecules were synthesized using a microwave-assisted synthetic procedure and characterized using various analytical techniques, followed by evaluation of antimicrobial activity against E. coli and S. aureus.</p><p><strong>Results: </strong>Binding energies ranged from -36 to -137 kcal/mol for 2W9G and -61 to -111 kcal/mol for 6CXK. In the antimicrobial evaluation, compound 3d-4 exhibited the best result against S. aureus, whereas molecules 3a-2 and 3a-3 demonstrated the highest activity against E. coli, indicating strong target affinity.</p><p><strong>Discussion: </strong>It was found that the synthesized molecules exhibited comparable but lower antibacterial activity compared to the standard chloramphenicol. It was also noticed that the antibacterial activity of the synthesized compounds nearly aligns with the score found in the molecular docking study.</p><p><strong>Conclusion: </strong>The synthesized triazine derivatives showed notable antimicrobial activity, indicating their potential as a lead compound which can be further redesigned to increase their activity.</p>","PeriodicalId":74643,"journal":{"name":"Recent advances in anti-infective drug discovery","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148378347","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}