Materials Science and Engineering B 295 (2023) 116582 Available online 21 May 2023 0921-5107/© 2023 Elsevier B.V. All rights reserved. Photocatalytic and molecular docking supported antimicrobial investigations of PVP capped MWCNTs/La/ZnO nanostructures Rajwinder Singh a , Khanesh Kumar b, c , J.S. Shahi a , Sushil Kumar d, 1 , Ankita Taneja d , Mansi Chitkara c , Harish Garg f , Hardev Singh f , Varinder Kumar e , Sanjeev Kumar d, * a Department of Physics, Panjab University Chandigarh, India b I.K. Gujral Punjab Technical University, Jalandhar, India c Department of Mechanical Engineering, Chitkara University Institute of Engineering and Technology, India d Department of Physics, Goswami Ganesh Dutta Sanatan Dharama College, Sector 32, Chandigarh, India e Department of Bioinformatics, Goswami Ganesh Dutta Sanatan Dharama College, Sector 32, Chandigarh, India f Department of Physics, Kurukshetra University, Kurukshetra, India A R T I C L E INFO Keywords: Nano-composite organic pollutant photo-catalysts Antimicrobial activity Molecular docking ABSTRACT Polyvinylpyrrolidone (PVP) capped MWCNTs/Zn 1-x La x O (x = 0.1–0.0001) nano-composites were successfully prepared using chemical co-precipitation method. The synthesized materials were characterized using X-ray diffraction (XRD), transmission electron microscopy (TEM), energy dispersive X-ray fuorescence (EDXRF), laser Raman, Brunauer–Emmett–Teller (BET) surface area analysis and Fourier transform infrared (FTIR) measure- ments. Photocatalytic measurements clearly showed maximum degradation (k = 0.018 min 1 ) of MB dye so- lution by MWCNTs/Zn 0.99 La 0.01 O nano-composite with optimum dopant optimum concentration of La 3+ ions corresponding to × = 0.01, and minimum degradation (k = 0.009 min 1 ) by MWCNTs/ZnO after 80 min UV- light exposure. A high antibacterial performance with inhibition zone diameters ~10–16 mm against a gram positive (S. aureus) and ~20–28 mm against a gram negative (E. Coli) bacteria has been reported for MWCNTs/ Zn 0.90 La 0.10 O nano-composite incubated in dark. Furthermore, in-silico molecular docking analysis of the β-lactamase (PDB 1MWT) and DNA Gyrase B (6F68) proteins confrmed the potentiality of synthesized materials for antibacterial applications. 1. Introduction The eradication of organic pollutants from textile industries [1] and the presence of various microbial contaminants [2] such as algae, bac- teria, protozoan or viruses in water are two major threats to humans as well as aqua life. The aqueous dye pollutants in drinking water are recalcitrant to biodegradation [3,4] and lead to carcinogenic, genotoxic and cytotoxic effects on human cells to cause DNA fragmentation. Also, minute concentrations (less than1ppm) of these pollutants will damage the transparency and aesthetic quality of various water reservoirs, which seriously affects our aquatic environment [5,6]. As international approach related to environmental issues are becoming more stringent, therefore the development of various technological systems for the elimination of these problems has been recently on the rise. The developed systems mostly include physical [7], biological [8,9] and chemical methods [10]. The limitation of physical methods based on adsorption process is that leave behind concentrated pollutant phase in polluted water. On the other hand, biological (biodegradation) and chemical methods (ozonation and chlorination) are less implemented due to fuctuation in polluted water composition. Hence chance for the development of better methodology for the elimination of organic pollutant and pathogenic strains from contaminated water is still open. During last decades, nano-material photocatalysts offer a convenient route for the removal of organic pollutants released from industrial wastes. In the photocatalytic process, pollutants in form of organic dyes released from various industries easily degraded by advanced oxidation processes under UV or solar light irradiation [7–9]. In addition to this, infectious diseases caused by pathogenic bacteria were major causes of mortality until the discovery of antibiotics [11,12]. The excess use and abuse of antimicrobial drugs have led to the emergence of multidrug * Corresponding author. E-mail address: sanjeevkchandel@gmail.com (S. Kumar). 1 Presently working as Assistant Professor at Department of Physics, Hans Raj Mahila Maha Vidyalaya, Jalandhar City, India. Contents lists available at ScienceDirect Materials Science & Engineering B journal homepage: www.elsevier.com/locate/mseb https://doi.org/10.1016/j.mseb.2023.116582 Received 23 February 2023; Received in revised form 12 May 2023; Accepted 15 May 2023