References
-
Khumalo, G. P., Van Wyk, B. E., Feng, Y. & Cock, I. E. Toxicity and phytochemical properties of southern African medicinal plants used traditionally to treat pain and inflammatory ailments. South. Afr. J. Bot. 160, 102–122. https://doi.org/10.1016/j.sajb.2023.07.005 (2023).
-
Jabborova, D., Davranov, K. & Egamberdieva, D. Antibacterial, antifungal, and antiviral properties of medical plants. Medically Important Plant Biomes: Sourc Sec Metabol. pp51-65. (2019). https://doi.org/10.1007/978-981-13-9566-6_3
-
Tariq, L., Bhat, B. A., Hamdani, S. S. & Mir, R. A. Phytochemistry, pharmacology and toxicity of medicinal plants. Medicinal and Aromatic Plants: Healthcare Industr App. pp217-40 (2021). https://doi.org/10.1007/978-3-030-58975-2_8
-
Namchaiw, P. et al. The leaf extract of Coccinia grandis (L.) Voigt accelerated in vitro wound healing by reducing oxidative stress injury. Oxidat Med Cell Long. 3963510. (2021). (1) https://doi.org/10.1155/2021/3963510 (2021).
-
Kondhare, D. & Lade, H. Phytochemical profile, aldose reductase inhibitory, and antioxidant activities of Indian traditional medicinal Coccinia grandis (L.) fruit extract. 3 Biotech. 7 (6), 378. https://doi.org/10.1007/s13205-017-1013-1 (2017).
-
Sakharkar, P. & Chauhan, B. Antibacterial, antioxidant and cell proliferative properties of Coccinia grandis fruits. Avicenna J. phytomed. 7 (4), 295 (2017).
-
Pratoomsoot, C., Wongkattiya, N. & Sanguansermsri, D. Synergistic antimicrobial and antioxidant properties of Coccinia grandis (L.) Voigt, Clerodendrum inerme (L.) Gaertn. and Acanthus ebracteatus Vahl. extracts and their potential as a treatment for xerosis cutis. Complement. Med. Res. 27 (6), 410–420. https://doi.org/10.1159/000507606 (2020).
-
Dubey, D. et al. Evaluation of the antibacterial activity of Coccinia grandis, against bacteria isolated from chronic suppurative otitis media infection. J. appl. biol. 11, 139–145. https://doi.org/10.7324/JABB.2023.110119 (2022).
-
Lin, Y. Y. et al. Head and neck cancers manifested as deep neck infection. Eur. Arch. Oto-Rhino-Laryngol. 269, 585–590. https://doi.org/10.1007/s00405-011-1622-y (2012).
-
Kauffmann, P., Cordesmeyer, R., Tröltzsch, M., Sömmer, C. & Laskawi, R. Deep neck infections: A single-center analysis of 63 cases. Med. oral patologia oral y Cir. bucal. 22 (5), e536. https://doi.org/10.4317/medoral.21799 (2017).
-
Aurilio, C. et al. Mechanisms of action of carbapenem resistance. Antibiotics 11 (3), 421. https://doi.org/10.3390/antibiotics11030421 (2022).
-
Terreni, M., Taccani, M. & Pregnolato, M. New antibiotics for multidrug-resistant bacterial strains: latest research developments and future perspectives. Molecules 26 (9), 2671. https://doi.org/10.3390/molecules26092671 (2021).
-
Rhodes, A. et al. Surviving sepsis campaign: international guidelines for management of sepsis and septic shock: 2016. Intensive Care Med. 43, 304–377. https://doi.org/10.1007/s00134-017-4683-6 (2017).
-
Gao, W. et al. Bacteriological analysis based on disease severity and clinical characteristics in patients with deep neck space abscess. BMC Infect. Dis. 22 (1), 280. https://doi.org/10.1186/s12879-022-07259-9 (2022).
-
Liu, Y. et al. The revitalization of antimicrobial peptides in the resistance era. Pharmacol. Res. 163, 105276. https://doi.org/10.1016/j.phrs.2020.105276 (2021).
-
Arulmozhi, P., Vijayakumar, S. & Kumar, T. Phytochemical analysis and antimicrobial activity of some medicinal plants against selected pathogenic microorganisms. Microb. pathogen. 123 https://doi.org/10.1016/j.micpath.2018.07.009 (2018). 219 – 26.
-
Bricheux, A. et al. Therapeutic drug monitoring of imipenem and the incidence of toxicity and failure in hospitalized patients: a retrospective cohort study. Clin. Microbiol. Inf. 25 (3), 383–e1. https://doi.org/10.1016/j.cmi.2018.11.020 (2019).
-
Salmon-Rousseau, A. et al. Comparative review of imipenem/cilastatin versus meropenem. Méd. Mal. Infect. 50 (4). https://doi.org/10.1016/j.medmal.2020.01.001 (2020). 316 – 22.
-
Huo, X. et al. Cilastatin protects against imipenem-induced nephrotoxicity via inhibition of renal organic anion transporters (OATs). Acta Pharm. Sinica B. 9 (5), 986–996. https://doi.org/10.1016/j.apsb.2019.02.005 (2019).
-
Scharf, C. et al. Therapeutic drug monitoring of meropenem and piperacillin in critical illness—experience and recommendations from one year in routine clinical practice. Antibiotics 9 (3), 131. https://doi.org/10.3390/antibiotics9030131 (2020).
-
Mir, M. A., Mehraj, U. & Sheikh, B. A. Recent advances in chemotherapeutic implications of deguelin: a plant-derived retinoid. Nat. Prod. J. 11 (2), 169–181. https://doi.org/10.2174/2210315510666200128125950 (2021).
-
Wasana, K. G., Attanayake, A. P., Weerarathna, T. P. & Jayatilaka, K. A. Efficacy and safety of a herbal drug of Coccinia grandis (Linn.) Voigt in patients with type 2 diabetes mellitus: A doubleblind randomized placebo controlled clinical trial. Phytomedicine 81, 153431 (2021).
-
Dhiva, S., Bindu, R. & Vijay, V. K. A study on medicinal properties of Coccinia grandis. J. Transdisciplinary Env Technovation. 15, 8–12 (2021).
-
Rathinavel, T., Ammashi, S. & Shanmugam, G. Analgesic and anti-inflammatory potential of Lupeol isolated from Indian traditional medicinal plant Crateva adansonii screened through in vivo and in silico approaches. J. Genetic Eng. Biotechnol. 19 (1), 62 (2021).
-
Ribeiro, V. P., Arruda, C., Abd El-Salam, M. & Bastos, J. K. Brazilian medicinal plants with corroborated anti-inflammatory activities: a review. Pharm. biol. 56 (1), 253–268 (2018).
-
Díaz, K., Espinoza, L., Madrid, A., Pizarro, L. & Chamy, R. Isolation and identification of compounds from bioactive extracts of Taraxacum officinale Weber ex FH Wigg.(Dandelion) as a potential source of antibacterial agents. Evidence-based Comp. Alt Med, 2706417 (2018). (2018).
-
Sakava, P. et al. Chemical constituents and antibacterial activities of Cameroonian dark brown propolis against potential biofilm-forming bacteria. Nat. Prod. Res. 2, 1–4 (2024).
-
Shaker, B., Ahmad, S., Lee, J., Jung, C. & Na, D. In silico methods and tools for drug discovery. Comput. biol. med. 137, 104851. https://doi.org/10.1016/j.compbiomed.2021.104851 (2021).
-
Jabalia, N., Kumar, A., Kumar, V. & Rani, R. In silico approach in drug design and drug discovery: an update. Inn Implement. Comp. Aided Drug Discov Strat Rat. Drug Des. 245. https://doi.org/10.1007/978-981-15-8936-2_10 (2021).
-
Medugu, N. et al. Phenotypic and molecular characterization of beta-lactam resistant Multidrug-resistant Enterobacterales isolated from patients attending six hospitals in Northern Nigeria. Sci. rep. 13 (1), 10306. https://doi.org/10.1038/s41598-023-37621-z (2023).
-
Luan, C. W. et al. The pathogenic bacteria of deep neck infection in patients with type 1 diabetes, type 2 diabetes, and without diabetes from Chang Gung Research Database. Microorganisms 9 (10), 2059. https://doi.org/10.3390/microorganisms9102059 (2021).
-
Jayagandhi, S., Cheruvu, S. C., Manimaran, V. & Mohanty, S. Deep neck space infection: study of 52 cases. Ind. J. Otolaryngol. Head Neck Surg. 71 (Suppl 1), 923–926 (2019).
-
McHardy, J. A. et al. A case of neck abscess caused by rare hypervirulent Klebsiella pneumoniae, capsular type K20 and sequence type 420. Ann. Clin. Microbiol. Antimicrob. 20, 1–4. https://doi.org/10.1186/s12941-021-00453-8 (2021).
-
Russo, T. A. & Marr, C. M. Hypervirulent klebsiella pneumoniae. Clin. microbiol. reviews. 32 (3), 10–128 (2019).
-
Wei, J. et al. Antibiotic resistance of Klebsiella pneumoniae through β-arrestin recruitment-induced β-lactamase signaling pathway. Experim Th. med. 15 (3), 2247–2254. https://doi.org/10.3892/etm.2018.5728 (2018).
-
Song, L. et al. Application of GC/MS-based metabonomic profiling in studying the therapeutic effects of Huangbai–Zhimu herb-pair (HZ) extract on streptozotocin-induced type 2 diabetes in mice. JChromatography B. 997, 96–104. https://doi.org/10.1016/j.jchromb.2015.05.003 (2015).
-
Gurnani, N., Gupta, M., Mehta, D. & Mehta, B. K. Chemical composition, total phenolic and flavonoid contents, and in vitro antimicrobial and antioxidant activities of crude extracts from red chilli seeds (Capsicum frutescens L). J. Taibah Univ. Sci. 10 (4), 462–470. https://doi.org/10.1016/j.jtusci.2015.06.011 (2016).
-
Kumar, A. et al. Major phytochemicals: recent advances in health benefits and extraction method. Molecules 28 (2), 887. https://doi.org/10.3390/molecules28020887 (2023).
-
Deokar, G. S., Nagare, S. N., Deore, P. A., Kshirsagar, S. J. & Ahirrao, S. P. Coccinia grandis fruit extract gel for the treatment of mouth ulcer along with associated wound and inflammation. J. Res. Edu Ind. Med. 23, 43–58. https://doi.org/10.5455/JREIM.82-1457672904 (2017).
-
Hossain, S. A., Uddin, S. N., Salim, M. A. & Haque, R. Phytochemical and pharmacological screening of Coccinia grandis Linn. J. Sci. Inn Res. 3 (1), 65–71. https://doi.org/10.31254/jsir.2014.3111 (2014).
-
Waisundara, V. Y., Watawana, M. I. & Jayawardena, N. Costus speciosus and Coccinia grandis: Traditional medicinal remedies for diabetes. South. AfrJ Bot. 98, 1–5. https://doi.org/10.1016/j.sajb.2015.01.012 (2015).
-
Ahamed, A. et al. Nonsynonymous mutations in VEGF receptor binding domain alter the efficacy of bevacizumab treatment. J. Cell. Biochem. 125 (2), e30515. https://doi.org/10.1002/jcb.30515 (2024).
-
Akash, S. et al. Novel computational and drug design strategies for inhibition of monkeypox virus and Babesia microti: molecular docking, molecular dynamic simulation and drug design approach by natural compounds. Front. Microbiol. 14, 1206816. https://doi.org/10.3389/fmicb.2023.1206816 (2023).
-
Arnittali, M., Rissanou, A. N. & Harmandaris, V. Structure of biomolecules through molecular dynamics simulations. Procedia Comput. Sci. 156, 69–78. https://doi.org/10.1016/j.procs.2019.08.181 (2019).
-
Mir, S. A., Meher, R. K. & Nayak, B. Molecular modeling and simulations of some antiviral drugs, benzylisoquinoline alkaloid, and coumarin molecules to investigate the effects on Mpro main viral protease inhibition. Biochem. Biophys. Rep. 34, 101459. https://doi.org/10.1016/j.bbrep.2023.101459 (2023).
-
Mir, S. A. et al. An exploration of binding of Hesperidin, Rutin, and Thymoquinone to acetylcholinesterase enzyme using multi-level computational approaches. J. Biomol. Struct. Dynamics. 42 (21), 11901–11915. https://doi.org/10.1080/07391102.2023.2265492 (2024).
-
Aier, I., Varadwaj, P. K. & Raj, U. Structural insights into conformational stability of both wild-type and mutant EZH2 receptor. Sci. rep. 6 (1). https://doi.org/10.1038/srep34984 (2016).
-
Shkurti, A. et al. A PCA-based toolkit for compression and analysis of molecular simulation data. SoftwareX 5, 44–50. https://doi.org/10.1016/j.softx.2016.04.002 (2016).
-
Muthulakshmi, G. & Neelanarayanan, P. Antibacterial and Antifungal Activity of Coccinia grandis Leaves’ Extracts against Fish Pathogens. Asian J. Biolog Life Sci. 9 (3). https://doi.org/10.5530/ajbls.2020.9.65 (2020).
-
Alshahrani, M. Y. et al. Inhibition realization of multidrug resistant bacterial and fungal isolates using Coccinia indica extracts. Saudi J. Biolog Sci. 29 (5), 3207–3212. https://doi.org/10.1016/j.sjbs.2022.01.045 (2022).
-
Ali, J. S., Riaz, N., Mannan, A., Tabassum, S. & Zia, M. Antioxidative-, antimicrobial-, enzyme inhibition-, and cytotoxicity-based fractionation and isolation of active components from Monotheca buxifolia (Falc.) A. DC. stem extracts. ACS omega. 7 (4), 3407–3423. https://doi.org/10.5614/crbb.2021.2.2/BOFY6724 (2022).
-
Muktar, B., Bello, I. A. & Sallau, M. S. Isolation, characterization and antimicrobial study of Lupeol acetate from the root bark of Fig-Mulberry Sycamore (Ficus sycomorus LINN). J. App Sci. Env Manag. 22 (7), 1129–1133. https://doi.org/10.4314/jasem.v22i7.21 (2018).
-
Chen, H. et al. Epidemiology and resistance mechanisms to imipenem in Klebsiella pneumoniae: A multicenter study. Mol. Med. Rep. 7 (1), 21–25. https://doi.org/10.3892/mmr.2012.1155 (2013).
-
Ezeh, P. A., Olayinka, B. O., Bolaji, R. O., Babangida, S. A. & Olowo-Okere, A. Phenotypic antibiotic susceptibility profile of clinical Enterobacteriaceae isolates from Kaduna State, northwest Nigeria. Access. Microbiol. 6 (6), 000747–v5. https://doi.org/10.1099/acmi.0.000747.v3 (2024).
-
Sallau, M. S. Isolation, characterization and antimicrobial study of Lupeol acetate from the root bark of Fig-Mulberry Sycamore (Ficus sycomorus LINN). JApp Sci. Env Manag. 22 (7), 1129–1133. https://doi.org/10.4314/jasem.v22i7.21 (2018).
-
Ekalu, A., Ayo, R. G., Habila, J. & Hamisu, İ. Bioactivity of phaeophytin A, α-amyrin and Lupeol from Brachystelma togoense Schltr. J. Turkish ChemSociety Sec A: Chem. 6 (3), 411–418. https://doi.org/10.18596/jotcsa.571770 (2019).
-
Wang, T. et al. Recent research and development of NDM-1 inhibitors. Eur. J. Med. Chem. 223 https://doi.org/10.1016/j.ejmech.2021.113667 (2021).
-
Liu, K. et al. Lupeol and its derivatives as anticancer and anti-inflammatory agents: Molecular mechanisms and therapeutic efficacy. Pharmacol. res. 164, 105373. https://doi.org/10.1016/j.phrs.2020.105373 (2021).
-
Pereira, Beserra, F. et al. Lupeol, a pentacyclic triterpene, promotes migration, wound closure, and contractile effect in vitro: Possible involvement of PI3K/Akt and p38/ERK/MAPK pathways. Molecules 3023 (11), 2819 (2018).
-
Saha, S. et al. Lupeol Counteracts the Proinflammatory Signalling Triggered in Macrophages by 7-Keto‐Cholesterol: New Perspectives in the Therapy of Atherosclerosis. Oxid MedCell Longev. 1232816. (2020). https://doi.org/10.1155/2020/1232816 (2020).
-
Musa, N. M., Sallau, M. S., Oyewale, A. O. & Ali, T. Antimicrobial activity of Lupeol and β-amyrin (triterpenoids) isolated from the rhizome of Dolichos pachyrhizus harm. Adv. J. Chem. A. 7 (1), 1–4. https://doi.org/10.48309/ajca.2024.387131.1380 (2024).
-
Javed, S. et al. Lupeol acetate as a potent antifungal compound against opportunistic human and phytopathogenic mold Macrophomina phaseolina. Sci. Rep. 11 (1), 8417. https://doi.org/10.1038/s41598-021-87725-7 (2021).
-
Min, T. R. et al. Suppression of EGFR/STAT3 activity by Lupeol contributes to the induction of the apoptosis of human non-small cell lung cancer cells. Int. J. oncol. 55 (1), 320–330 (2019).
-
Rathinavel, T., Ammashi, S. & Shanmugam, G. Analgesic and anti-inflammatory potential of Lupeol isolated from Indian traditional medicinal plant Crateva adansonii screened through in vivo and in silico approaches. J. Genetic EngBiotechnol. 19 (1). https://doi.org/10.1186/s43141-021-00167-6 (2021).
-
Lenka, S. et al. Molecular characterization of head and neck infection causing bacterial communities using 16S rRNA in eastern Indian population. Gene Rep. 36, 101959. https://doi.org/10.1016/j.genrep.2024.101959 (2024).
-
Cherkaoui, A., Emonet, S., Renzi, G. & Schrenzel, J. Characteristics of multidrug-resistant Acinetobacter baumannii strains isolated in Geneva during colonization or infection. Ann. clin. microbiol. antimicrob. 14, 1–7. https://doi.org/10.1186/s12941-015-0103-3 (2015).
-
Lowings, M., Ehlers, M. M., Dreyer, A. W. & Kock, M. M. High prevalence of oxacillinases in clinical multidrug-resistant Acinetobacter baumannii isolates from the Tshwane region, South Africa–an update. BMC infect. dis. 15, 1–0. https://doi.org/10.1186/s12879-015-1246-8 (2015).
-
Nguyen, A. T. et al. Overexpression of blaOXA-58 gene driven by ISAba3 is associated with imipenem resistance in a clinical Acinetobacter baumannii isolate from Vietnam. BioMed. Res. Int. 2020 (7213429). https://doi.org/10.1155/2020/7213429 (2020).
-
Hanwell, M. D. et al. Avogadro: an advanced semantic chemical editor, visualization, and analysis platform. J. cheminformatics. 4, 1–7. https://doi.org/10.1186/1758-2946-4-17 (2012).
-
Sun, H. et al. Resensitizing carbapenem-and colistin-resistant bacteria to antibiotics using auranofin. Nat. communicat. 11 (1), 5263. https://doi.org/10.1038/s41467-020-18939-y (2020).
-
BIOVIA Discovery Studio Visualizer Software. Version 21.1.0.20298, Dassault Systèmes. (2021). https://www.3ds.com/products-services/biovia/products/molecular-modeling-simulation/biovia-discovery-studio/
-
Meher, R. K. et al. Decoding dynamic interactions between EGFR-TKD and DAC through computational and experimental approaches: A novel breakthrough in lung melanoma treatment. J. Cell. Mol. Med. 28 (9), e18263. https://doi.org/10.1111/jcmm.18263 (2024).
-
Trott, O. & Olson, A. J. AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. J. Comput. chem. 31 (2), 455–461. https://doi.org/10.1002/jcc.21334 (2010).
-
Pereira, G. R., Da Silva, A. N., Nascimento, D., De Mesquita, J. F. & S.S., & In silico analysis and molecular dynamics simulation of human superoxide dismutase 3 (SOD3) genetic variants. J. cell. biochem. 120 (3), 3583–3598. https://doi.org/10.1002/jcb.27636 (2019).
-
Sousa da Silva, A. W. & Vranken, W. F. ACPYPE-Antechamber python parser interface. BMC Res. Notes. 5, 1–8. https://doi.org/10.1186/1756-0500-5-367 (2012).
-
Kashefolgheta, S. & Verde, A. V. Developing force fields when experimental data is sparse: AMBER/GAFF-compatible parameters for inorganic and alkyl oxoanions. Phys. Chem. Chem. Phy. 19 (31), 20593–20607. https://doi.org/10.1039/C7CP02557B (2017).
-
Wang, J., Wang, W., Kollman, P. A. & Case, D. A. Automatic atom type and bond type perception in molecular mechanical calculations. J. mol. graph model. 25 (2), 247–260. https://doi.org/10.1016/j.jmgm.2005.12.005 (2006).
-
Lindorff-Larsen, K. et al. Improved side‐chain torsion potentials for the Amber ff99SB protein force field. Proteins: Struct. Funct. Bioinformat. 78 (8), 1950–1958. https://doi.org/10.1002/prot.22711 (2010).
-
Mark, P. & Nilsson, L. Structure and dynamics of the TIP3P, SPC, and SPC/E water models at 298 K. J. Phys. Chem. A. 105 (43), 9954–9960. https://doi.org/10.1021/jp003020w (2001).
-
Meher, R. K., Mir, S. A. & Anisetti, S. S. In silico and in vitro investigation of dual targeting Prima-1MET as precision therapeutic against lungs cancer. J. Biomol. Struct. Dynam. 42 (8), 4169–4184. https://doi.org/10.1080/07391102.2023.2219323 (2024).
-
Behera, B., Meher, R. K., Mir, S. A., Nayak, B. & Satapathy, K. B. Phytochemical profiling, in vitro analysis for anti-inflammatory, immunomodulatory activities, structural elucidation and in silico evaluation of potential selective COX-2 and TNF-α inhibitor from Hydrilla verticillata (Lf) Royle. J. Biomol. Struct. Dynam. 43 (2), 1–5. https://doi.org/10.1080/07391102.2023.2283871 (2023).
-
Borkotoky, S. & Murali, A. A computational assessment of pH-dependent differential interaction of T7 lysozyme with T7 RNA polymerase. BMC Struct. Biol. 17, 1–1. https://doi.org/10.1186/s12900-017-0077-9 (2018).
-
Hess, B., Bekker, H., Berendsen, H. J. & Fraaije, J. G. LINCS: a linear constraint solver for molecular simulations. J. Comput. chem. 18 (12), 1463–1472. https://doi.org/10.1002/(SICI)1096-987X(199709)18:12%3C1463::AID-JCC4%3E3.0.CO;2-H (1997).
-
Mir, S. A. et al. Bioinspired thiazolo-[2, 3-b] quinazolin-6-one derivatives as potent anti-cancer agents targeting EGFR: their biological evaluations and in silico assessment. Mol. Div. 28 (4), 2479–2494. https://doi.org/10.1007/s11030-023-10688-6 (2024).
-
Mir, S. A. & Nayak, B. In silico analysis of binding stability of quercetin with CmpA and in vitro growth inhibition study of cyanobacterial species using Azadirachta indica extracts. Chem. Afr. 5 (3), 691–701. https://doi.org/10.1007/s42250-022-00335-2 (2022).
-
Ahamed, A. et al. Nonsynonymous mutations in VEGF receptor binding domain alter the efficacy of bevacizumab treatment. J. Cell. Biochem. 125 (2), e30515. https://doi.org/10.1002/jcb.30515 (2024).
-
Mir, S. A. et al. synthesis, molecular modeling, and biological evaluations of novel chalcone based 4-Nitroacetophenone derivatives as potent anticancer agents targeting EGFR-TKD. J. Biomol. Struct. Dynam. 43 (8), 1–6. https://doi.org/10.1080/07391102.2024.2301746 (2024b).
-
Abraham, M. J. et al. GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers. SoftwareX. 1, 19–25. https://doi.org/10.1016/j.softx.2015.06.001(2015).
-
Kumari, R., Kumar, R., Lynn, A. & Open Source Drug Discovery Consortium. g_mmpbsa. A GROMACS tool for high-throughput MM-PBSA calculations. J. chem. Inf. model. 54 (7), 1951–1962. https://doi.org/10.1021/ci500020m (2014).
-
Humphrey, W., Dalke, A. & Schulten, K. VMD: visual molecular dynamics. J. mol. graph. 14 (1). https://doi.org/10.1016/0263-7855(96)00018-5 (1996). 33 – 8.
-
Daina, A., Michielin, O. & Zoete, V. SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules. Sci. rep. 7, 42717. https://doi.org/10.1038/srep42717 (2017).
-
Pires, D. E., Blundell, T. L. & Ascher, D. B. pkCSM: predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures. J. med. chem. 58, 4066–4072. https://doi.org/10.1021/acs.jmedchem.5b00104 (2015).
-
Zahid, N. et al. In vitro and in silico validation of antibacterial potential of Pinus roxburghii and Cedrus deodara leaves’ extract against human pathogenic bacteria. J. King Saud University-Science. 35 (2), 102518. https://doi.org/10.1016/j.jksus.2022.102518 (2023).
-
Rehman, R. et al. Cystatin genes identification and antibacterial activity in medicinal plants used against clinical pathogens. SYLWAN 162, 62–90 (2018).
-
Lenka, S. et al. Implementation of Silver Nanoparticles Green Synthesized with Leaf Extract of Coccinia grandis as Antimicrobial Agents Against Head and Neck Infection MDR Pathogens. Curr. Pharmaceut Biotechnol. 25 (17), 2312–2325. https://doi.org/10.2174/0113892010290653240109053852 (2024).
-
Lv, H. et al. Discovery of isatin-β-methyldithiocarbazate derivatives as New Delhi metallo-β-lactamase-1 (NDM-1) inhibitors against NDM-1 producing clinical isolates. Biomed. Pharmacoth. 166, 115439. https://doi.org/10.1016/j.biopha.2023.115439 (2023).
-
Zhao, B. et al. Discovery of thiosemicarbazone derivatives as effective New Delhi metallo-β-lactamase-1 (NDM-1) inhibitors against NDM-1 producing clinical isolates. Acta Pharm. Sinica B. 11, 203–221. https://doi.org/10.1016/j.apsb.2020.07.005 (2021).
-
Chang, C. D. et al. In silico identification and biological evaluation of a selective MAP4K4 inhibitor against pancreatic cancer. J. Enz Inhib. Med. Chem. 38, 2166039. https://doi.org/10.1080/14756366.2023.2166039 (2023).
