PMID- 35167935 OWN - NLM STAT- MEDLINE DCOM- 20220404 LR - 20220405 IS - 1872-7573 (Electronic) IS - 0378-8741 (Linking) VI - 291 DP - 2022 Jun 12 TI - In vitro and in silico evaluation of antimicrobial properties of Delphinium cashmerianum L., a medicinal herb growing in Kashmir, India. PG - 115046 LID - S0378-8741(22)00080-0 [pii] LID - 10.1016/j.jep.2022.115046 [doi] AB - ETHNOPHARMACOLOGICAL RELEVANCE: Microorganisms are developing resistance to synthetic drugs. As a result, the search for novel antimicrobial compounds has become an urgent need. Medicinal plants are commonly used as traditional medicine and Delphinium is one of the prominent genus used in the treatment of several diseases. AIM OF THE STUDY: The present study aimed to determine the in vitro and in silico antimicrobial activities of petroleum ether, ethyl acetate and methanol extracts from the leaf samples of plant (Delphinium cashmerianum L.) against various bacterial and fungal strains. MATERIAL AND METHODS: Three extracts of Delphinium cashmerianum prepared and 88 bioactive compounds were analyzed through LC-MS data with the vast majority of them having therapeutic applications. These extracts have been screened for the antimicrobial activity against various bacterial (Escherichia coli, Micrococcus luteus, Klebsiella pneumoniae, Streptococcus pneumonia, Haemophilus influenzae, Neisseria mucosa) and fungal (Candida albicans, Candida glabrata, Candida paropsilosis) species through in silico molecular docking approach using autodock vina software, molecular dynamic simulation (MDS), in vitro disc diffusion and broth microdilution method for minimum inhibitory concentration (MIC) evaluation. RESULTS: Our results demonstrated that all three extracts were active against the whole set of microorganisms. The ethyl acetate extract was the most active against S.pneumonia, K. pneumoniae and C. albicans with a minimum inhibitory concentration (MIC) value of 6.25, 25 and 50 mug/ml, respectively. The petroleum ether and methanol extracts were active against S.pneumonia and N.mucosa with MIC values of 25 and 50 mug/ml. Furthermore, we also performed the in silico virtual screening of all these compounds obtained from LC-MS data analysis against various known drug targets of bacterium and fungi. Upon analysis, we obtained 5 compounds that were efficiently binding to the drug targets. However, after performing exhaustive molecular docking and molecular dynamic simulation (MDS) analysis, it was observed that Daidzein compound is bound to drug targets more efficiently. CONCLUSION: The results showed that these plant extracts exhibit antimicrobial activity and ethyl acetate extract proved to exhibit the most effective antibacterial and antifungal properties. CI - Copyright (c) 2022 Elsevier B.V. All rights reserved. FAU - Bhat, Basharat Ahmad AU - Bhat BA AD - Department of Bioresources, School of Biological Sciences, University of Kashmir, Srinagar, 190006, India. Electronic address: basharatbhat42@gmail.com. FAU - Mir, Wajahat Rashid AU - Mir WR AD - Department of Bioresources, School of Biological Sciences, University of Kashmir, Srinagar, 190006, India. Electronic address: wajahatmir89@gmail.com. FAU - Sheikh, Bashir Ahmad AU - Sheikh BA AD - Department of Bioresources, School of Biological Sciences, University of Kashmir, Srinagar, 190006, India. Electronic address: sheikhbashir198@gmail.com. FAU - Rather, Muzafar Ahmad AU - Rather MA AD - Plant Biotechnology and Molecular Biology Lab, CSIR-Indian Institute of Integrative Medicine, Srinagar, 190005, India. Electronic address: muzafarbiochem.jh@gmail.com. FAU - Dar, Tanver Ul Hassan AU - Dar TUH AD - Department of Biotechnology, School of Biosciences and Biotechnology, BGSB University, Rajouri, India. Electronic address: tanvirulhasan@gmail.com. FAU - Mir, Manzoor Ahmad AU - Mir MA AD - Department of Bioresources, School of Biological Sciences, University of Kashmir, Srinagar, 190006, India. Electronic address: drmanzoor@kashmiruniversity.ac.in. LA - eng PT - Journal Article DEP - 20220212 PL - Ireland TA - J Ethnopharmacol JT - Journal of ethnopharmacology JID - 7903310 RN - 0 (Anti-Bacterial Agents) RN - 0 (Anti-Infective Agents) RN - 0 (Plant Extracts) SB - IM MH - Anti-Bacterial Agents/pharmacology MH - *Anti-Infective Agents/pharmacology MH - Candida albicans MH - *Delphinium MH - Microbial Sensitivity Tests MH - Molecular Docking Simulation MH - Plant Extracts/pharmacology MH - *Plants, Medicinal/chemistry OTO - NOTNLM OT - Daidzein OT - Delphinium cashmerianum OT - Molecular docking OT - Molecular dynamic simulation OT - Phytocompounds EDAT- 2022/02/16 06:00 MHDA- 2022/04/05 06:00 CRDT- 2022/02/15 20:12 PHST- 2021/12/24 00:00 [received] PHST- 2022/01/19 00:00 [revised] PHST- 2022/01/25 00:00 [accepted] PHST- 2022/02/16 06:00 [pubmed] PHST- 2022/04/05 06:00 [medline] PHST- 2022/02/15 20:12 [entrez] AID - S0378-8741(22)00080-0 [pii] AID - 10.1016/j.jep.2022.115046 [doi] PST - ppublish SO - J Ethnopharmacol. 2022 Jun 12;291:115046. doi: 10.1016/j.jep.2022.115046. Epub 2022 Feb 12.