The increasing drug resistance of infectious microorganisms is considered a primary concern of global health care. The screening and identification of natural compounds with antibacterial properties have gained immense popularity in recent times. It has previously been shown that several bioactive compounds derived from marine algae exhibit antibacterial activity. Similarly, polyphenolic compounds are generally known to possess promising antibacterial capacity, among other capacities. Phlorotannins (PTs), an important group of algae-derived polyphenolic compounds, have been considered potent antibacterial agents both as single drug entities and in combination with commercially available antibacterial drugs. In this context, this article reviews the antibacterial properties of polyphenols in brown algae, with particular reference to PTs. Cell death through various molecular modes of action and the specific inhibition of biofilm formation by PTs were the key discussion of this review. The synergy between drugs was also discussed in light of the potential use of PTs as adjuvants in the pharmacological antibacterial treatment.

Dengue fever has been a global health concern. Mitigation is a challenging problem due to non-availability of workable treatments. The most difficult objective is to design a perfect anti-dengue agent capable of inhibiting infections caused by all four serotypes. Various tactics have been employed in the past to discover dengue antivirals, including screening of chemical compounds against dengue virus enzymes. The objective of the current study is to investigate phytocompounds as anti-dengue remedies that target the non-structural 2B and non-structural 3 protease (NS2B-NS3 pro ), a possible therapeutic target for dengue fever. Initially, 300 + antiviral phytocompounds were collected from Duke’s phytochemical and ethnobotanical database and 30 phytocompounds with anti-dengue properties were identified from previously reported studies, which were virtually screened against NS2B-NS3 pro using molecular docking and toxicity evaluation. The top five most screened ligands were naringin, hesperidin, gossypol, maslinic acid and rhodiolin with binding affinities of − 8.7 kcal/mol, − 8.5 kcal/mol, − 8.5 kcal/mol, − 8.5 kcal/mol and − 8.1 kcal/mol, respectively. The finest docked compounds complexed with NS2B-NS3 pro were subjected for molecular dynamics (MD) simulations and binding free energy estimations through molecular mechanics generalized born surface area–based calculations. The results of the study are intriguing in the context of computer-aided screening and the binding affinities of the phytocompounds, proposing maslinic acid (MAS) as a potent bioactive antiviral for the development of phytocompound-based anti-dengue agent. Graphical abstract Supplementary Information The online version contains supplementary material available at 10.1007/s00894-022-05355-w.

No abstract

No abstract

Frontiers of disease biology started recognizing the importance of systems and network medicine approach for managing chronic disease like diabetes. Polyherbal preparations like Ayurveda formulations are known to exert a multicomponent-multitargeted mode of action that makes them an ideal tool for delineating new biological insights into this systemic mechanism of disease manifestation and management. Additionally, these formulations are rich repository for identifying novel ligands that interact with drug targets having systemic effects. The current study aims at identifying DPP4 inhibitory potential and modulation of diabetes associated gene network by a clinically established Ayurvedic anti-diabetic formulation Nisakathakadi Kashaya (NK) using in vitro and in silico methods. DPP4 inhibitory potential of NK was evaluated by standard enzyme inhibition assay. Bioinformatics and computational biology tools were used to identify the potential bioactives responsible for the DPP4 inhibitory activity of NK. Molecular docking and dynamics studies of the identified compounds provided insights about the molecular interactions involved in DPP4 inhibition. Target mapping of phytochemicals using network pharmacology tools viz. STITCH, CHEMBL and BindingDB databases was used to depict the multi-targeted interaction of the formulation and a sub network for diabetes related genes and their relationship with other diabetes associated comorbidities were depicted with the help of EnrichR. NK demonstrated a dose dependent DPP4 inhibition with an IC50 of 2.06 μg GAE/mL. Further, the in silico studies identified three compounds namely Terchebin, Locaracemoside B and 1,2,4,6 Tetra o Galloyl Beta D Glucose showing stable interactions with DPP4 when compared to the standard drug Vildagliptin. Network pharmacology studies with the phytochemicals identified from NK revealed a number of genes like TNF, TGFβ, SOD1, SOD2, AKT1, DPP4 and GLP1R in its protein-protein interaction network which are vital to diabetic progression and complications. This suggests that a polyherbal formulation like NK can exert its action through various phytomolecules present. The present work demonstrated that the polyherbal formulation NK has DPP4 inhibition potential and modulates a large number of diabetes related genes and pathways. The approach adopted in the current study by combining in vitro and in silico methods allowed us to understand the mechanism of DPP4 inhibition by the formulation and also the possible pharmacological networking through which the formulation modulate diverse disease related targets.