Nature-Based Solutions for Coastal Engineering and Management
- Authors: Slinger, Jill , Stive, Marcel , Luijendijk, Arjen
- Date: 2021
- Language: English
- Type: text , article
- Identifier: http://hdl.handle.net/10962/177521 , vital:42829 , https://doi.org/10.3390/w13070976
- Description: There is a growing scientific and engineering interest in exploring how natural processes can provide management solutions to resolve the degradation and vulnerability of coastal environments. Climate change and associated sea level rise together with drivers, such as subsidence, reduced sediment supply and coastal squeeze represent major risk factors for coastal systems sustainability. Using natural processes to deal with these risk factors presents a nontrivial challenge. This special issue focuses on nature-based solutions and state-of-the-art interventions in the coastal environment.
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Nothing forever
- Authors: Krueger, Anton
- Date: 2021
- Subjects: To be catalogued
- Language: English
- Type: text , article
- Identifier: http://hdl.handle.net/10962/225533 , vital:49233 , xlink:href="https://doi.org/10.5920/pam.1013"
- Description: Thank you to everybody who made contributions to this bumper 2021 Special Issue on Improvisation. Many thanks to our peer reviewers and especially to co-editors Deborah and Daniel for their help with the selection and editing process which has now culminated in a baker’s dozen texts. With contributions from Australia, South Africa, and New Zealand, as well as from France, the USA and the UK, the issue includes five interviews, four articles, two book reviews, a reflection and a score.
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Overcoming hurdles facing researchers in Africa
- Authors: Nyokong, Tebello , Ngoy, Bokolombe P , Amuhaya, Edith K
- Date: 2021
- Language: English
- Type: text , article
- Identifier: http://hdl.handle.net/10962/177511 , vital:42828 , https://doi.org/10.1038/s41563-021-00961-0
- Description: Several countries on the African continent recognize that a transition to a knowledge-based economic model would stimulate growth and enable scientific independence. Investing in new knowledge would drive the formation of highly qualified professionals and the use of advanced technologies, triggering in return positive economic trends. Importantly, a knowledge-based economy that values the impact of science on society would help reversing the migration of skilled workers and lead to brain gain.
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Parametrised gains for direction-dependent calibration
- Authors: Russeeaeon, Cyndie
- Date: 2021
- Subjects: Radio astronomy , Radio inferometers , Radio inferometers -- Calibration
- Language: English
- Type: text , Thesis , Masters , MSc
- Identifier: http://hdl.handle.net/10962/172400 , vital:42196
- Description: Calibration in radio interferometry describes the process of estimating and correcting for instrumental errors from data. Direction-Dependent (DD) calibration entails correcting for corruptions which vary across the sky. For small field of view observations, DD corruptions can be ignored but for wide fild observations, it is crucial to account for them. Traditional maximum likelihood calibration is not necessarily efficient in low signal-to-noise ratio (SNR) scenarios and this can lead to ovefitting. This can bias continuum subtraction and hence, restrict the spectral line studies. Since DD effects are expected to vary smoothly across the sky, the gains can be parametrised as a smooth function of the sky coordinates. Hence, we implement a solver where the atmosphere is modelled using a time-variant 2-dimensional phase screen with an arbitrary known frequency dependence. We assume arbitrary linear basis functions for the gains over the phase screen. The implemented solver is ptimised using the diagonal approximation of the Hessian as shown in previous studies. We present a few simulations to illustrate the performance of the solver.
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Partial Purification and Characterization of Endoxylanase from a fungus, Leohumicola incrustata
- Authors: Adeoyo, Olusegun R , Pletschke, Brett I , Dames, Joanna F
- Date: 2021
- Subjects: To be catalogued
- Language: English
- Type: text , article
- Identifier: http://hdl.handle.net/10962/440393 , vital:73779 , 10.4314/br.v19i1.2
- Description: Xylanases are glycoside hydrolases (GH) that degrade β-1, 4-xylan, a linear polysaccharide found as hemicellulose in cell wall of plants. Endoxylanase (Endo-1, 4-β-xylanase, EC 3.2. 1.8) randomly catalyses xylan to produce varying short xylooligosaccharides (XOS). This study aimed to determine the characteristics of a partially purified endoxylanase from Leohumicola incrustata. Enzyme production was carried out using beechwood (BW) xylan, after which the cell-free crude filtrate was concentrated using the ammonium sulphate precipitation method. The hydrolysed products were analysed by thin-layer chromatography (TLC) and zymography. The result showed that the enzyme produced varying smaller-sized linear xylooligosaccharides with R f values corresponding to those of xylobiose, xylotriose, xylotetraose, xylopentaose, xylohexaose and other higher oligomers. The endoxylanase had a molecular mass of 72 kDa. The enzyme is stable in the presence of K+, Na+, Ca 2+, Fe 2+, Mg 2+, Zn 2+, Co 2+, pH of 5.0 and temperature of 37 o C. However, the activity gradually decreased after 60 min at 50 o C and retained over 69% activity after 120 min, while at 60 and 70 o C, the enzyme activity sharply decreased (pre-incubation periods). Endoxylanase from L. incrustata is comparable to those of other microorganisms and should be considered an attractive candidate for future industrial applications.
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Participatory data collection
- Authors: de Vos, Alta , Preiser, Rika , Masterson, Vanessa A
- Date: 2021
- Subjects: To be catalogued
- Language: English
- Type: text , book chapter
- Identifier: http://hdl.handle.net/10962/433842 , vital:73004 , ISBN 9781000401516 , https://library.oapen.org/handle/20.500.12657/49560
- Description: Participatory mapping (direct-to-digital participatory mapping, 3D-participatory mapping, participatory GIS), photovoice, transect walks, ranking exercises, focus group discussions, Venn diagrams, matrix scoring, ecograms, timelines, Q-methodology, community mapping, participatory videography, photo elicitation, seasonal calendars, participatory action research, participatory rural appraisal, participant observation, arts-based methods.
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Photo-sonodynamic combination activity of cationic morpholino-phthalocyanines conjugated to nitrogen and nitrogen-sulfur doped graphene quantum dots against MCF-7 breast cancer cell line in vitro
- Authors: Nene, Lindokhule Cindy , Nyokong, Tebello
- Date: 2021
- Subjects: To be catalogued
- Language: English
- Type: text , article
- Identifier: http://hdl.handle.net/10962/231334 , vital:49878 , xlink:href="https://doi.org/10.1016/j.pdpdt.2021.102573"
- Description: In this work, we explore the reactive oxygen species (ROS) generation abilities of cationic morpholino-substituted-phthalocyanine (Pc) conjugated to nitrogen (NGQDs) and nitrogen-sulfur (NSGQDs) doped-graphene quantum dots upon irradiation with light for photodynamic therapy (PDT), ultrasound for sonodynamic therapy (SDT) and the combination of both in photo-sonodynamic therapy (PSDT). The in vitro cytotoxicity studies were conducted using the Michigan Cancer Foundation-7 breast cancer cell lines (MCF-7 cells). For PDT treatments, only the 1O2 was detected for all the sensitizers, whereas both the 1O2 and •OH radicals were evident after SDT and PSDT treatments. An increase in the 1O2 generation was observed for the conjugates compared to the GQDs and the Pc alone. However, the •OH radicals were reduced in the conjugates compared to the GQDs and the Pc alone. The NGQDs generally showed better ROS generation efficacy compared to the NSGQDs, alone and in the conjugates. The combination therapy also shows improved efficacy compared to the monotherapies for the Pcs and Pc-GQDs conjugates.
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Photocatalytic and solar radiation harvesting potential of a free-base porphyrin-zinc (II) phthalocyanine heterodyad functionalized polystyrene polymer membrane for the degradation of 4-chlorophenol
- Authors: Mafukidze, Donovan M , Nyokong, Tebello
- Date: 2021
- Subjects: To be catalogued
- Language: English
- Type: text , article
- Identifier: http://hdl.handle.net/10962/185772 , vital:44422 , xlink:href="https://doi.org/10.1016/j.jphotochem.2021.113142"
- Description: In this work a novel porphyrin-phthalocyanine heterodyad (complex 4) was synthesized and embedded in polystyrene polymer membranes. The singlet oxygen generation of 4 improved in comparison to the parent porphyrin and phthalocyanine complexes giving singlet oxygen quantum yields of 0.67 and 0.51 (in dimethyl sulfoxide) where the porphyrin and phthalocyanine complementarily absorb respectively. Successful Buchwald-Hartwig coupling of complex 4 to amine functionalized polystyrene ((NH2)PS) gave a complex loading of 24.6 mg complex/g 4-PS. Embedding of 4-PS in polystyrene polymer membrane yielded the photoactive 4-memb which proved to be capable of degrading 4-chlorophenol at reaction rates of at least 1.12 × 10−7 molL-1 min-1 and half-life of 193 min in a pseudo first order reaction at an initial concentration of 3.10 × 10-5. Also, light harvesting experiments proved 4-memb to be active in the whole 300–700 nm wavelength range with the greatest activity being under white light.
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Photocatalytic desulfurization of dibenzothiophene using asymmetrical zinc (II) phthalocyanines conjugated to silver-magnetic nanoparticles
- Authors: Mgidlana, Sithi , Nyokong, Tebello
- Date: 2021
- Subjects: To be catalogued
- Language: English
- Type: text , article
- Identifier: http://hdl.handle.net/10962/185953 , vital:44451 , xlink:href="https://doi.org/10.1016/j.ica.2020.119970"
- Description: Asymmetrical Zn(II) phthalocyanines: mono (4-carboxy phenoxy) tris (phenylazo phenoxy) (1), mono (4-amino phenoxy) tris (phenylazo phenoxy) (2), mono (4-propanoic acid phenoxy) tris (phenylazo phenoxy) (3) zinc(II) phthalocyanines are synthesized and covalently linked to mercaptohexanol (mph) or mercaptopropionic acid (mpa) functionalized dimerized silver-magnetic nanoparticles (Ag-M). Complexes 1 and 3 are covalently linked to nanomaterials via ester bond whereas complex 2 is covalently linked to nanoparticles (NPs) via amide bond. The conjugates of complexes 1–3 with NPs gave higher singlet oxygen quantum than the Pcs alone. Electrospun fibers were fabricated from polystyrene (PS) solutions containing complexes 1 to 3 and their conjugates. The functionalized PS fibers were used for the phototransformation of dibenzothiophene. The increase in photocatalytic properties of phthalocyanines was observed in the presence of Ag-M with 3 alone and its conjugate with mph capped silver-magnetic nanoparticles showing the larger catalytic activity towards the transformation of dibenzothiophene.
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Photocatalytic desulfurization of dibenzothiophene using methoxy substituted asymmetrical zinc (II) phthalocyanines conjugated to metal tungstate nanomaterials
- Authors: Mgidlana, Sithi , Nwahara, Nnamdi , Nyokong, Tebello
- Date: 2021
- Subjects: To be catalogued
- Language: English
- Type: text , article
- Identifier: http://hdl.handle.net/10962/185760 , vital:44421 , xlink:href="https://doi.org/10.1016/j.poly.2021.115053"
- Description: We report on the syntheses of three asymmetrical zinc(II) phthalocyanine endowed with benzoic acid, phenylpropanoic acid, and phenylacetic acid units: (1), (2), and (3), respectively. Metal tungstate nanoparticles, capped with glutathione were prepared and characterized using analytical techniques. Complexes were covalently linked to nickel tungstate (NiWO4) and bismuth tungstate (Bi2WO6) through an amide bond. The complexes and the conjugates with nanomaterial were evaluated for singlet oxygen generating ability. Complexes 1–2 and their conjugates generate higher singlet oxygen compared to 3 and its corresponding conjugates. The conjugates show degradation of dibenzothiophene (DBT) in fuel with shorter half-lives and greater initial rate values compared to phthalocyanines alone.
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Photocytotoxicity of heavy-atom-free thiobarbituric acid functionalized pyrene derivatives against MCF-7 cancer cells
- Authors: Babu, Balaji , Ali, Thaslima A , Ochappan, Thivagar , Mack, John , Nyokong, Tebello , Sethuraman, Mathur G
- Date: 2021
- Subjects: To be catalogued
- Language: English
- Type: text , article
- Identifier: http://hdl.handle.net/10962/190556 , vital:45005 , xlink:href="https://doi.org/10.1016/j.pdpdt.2020.102102"
- Description: Two thiobarbituric acid-functionalized pyrene derivatives (P1, P2) have been synthesized to explore the photophysical properties and photodynamic activity of dyes of this type. Both compounds exhibit an intense intramolecular charge transfer (ICT) band at ca. 470 nm, which is absent in the spectra of the precursor. P1 and P2 exhibit singlet oxygen generation on irradiation with light with moderate singlet oxygen yields of 0.36 and 0.32, respectively, in DMSO. P1 showed better photodynamic activity against MCF-7 cells with an IC50 value of 18.3 μM under illumination at 455 nm for 60 min with a Thorlabs M455L3 LED (330 mW.cm−2).
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Photodynamic activity of 2, 6-dibrominated dimethylaminophenylbuta-1, 3-dienylBODIPY dyes
- Authors: Khubeka, Gugu , Babu, Balaji , Prinsloo, Earl , Kobayashi, Nagao , Mack, John , Nyokong, Tebello
- Date: 2021
- Subjects: To be catalogued
- Language: English
- Type: text , article
- Identifier: http://hdl.handle.net/10962/190804 , vital:45030 , xlink:href="https://doi.org/10.1142/S1088424620500509"
- Description: Mono- and disubstituted 2,6-dibromo-dimethylaminophenylbuta-1,3-dienylBODIPY dyes were successfully prepared, and their in vitro photodynamic activities against MCF-7 breast cancer cells were evaluated with a Thorlabs M660L4 660 nm LED (336 J · cm−2)−2). The IC5050 value of the monophenylbuta-1,3-dienylBODIPY was ca. 2.1 μμM, while that of the diphenylbuta-1,3-dienylBODIPY was > 50 μμM. Both dyes exhibited minimal dark toxicity. The results demonstrate that monosubstituted 2,6-dibromo-dimethylaminophenylbuta-1,3-dienylBODIPY dyes merit further in-depth study for use as photosensitizer dyes in photodynamic therapy.
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Photodynamic activity of Sn (IV) tetrathien-2-ylchlorin against MCF-7 breast cancer cells
- Authors: Babu, Balaji , Mack, John , Nyokong, Tebello
- Date: 2021
- Subjects: To be catalogued
- Language: English
- Type: text , article
- Identifier: http://hdl.handle.net/10962/185920 , vital:44448 , xlink:href="https://doi.org/10.1039/d0dt03958f"
- Description: A new readily-synthesized Sn(IV) tetraarylchlorin with thien-2-yl substituents (SnC) has been prepared and fully characterized by various spectroscopic techniques and its photophysical and photochemical properties, such as the singlet oxygen quantum yield (ΦΔ), fluorescence quantum yield (ΦF), triplet lifetime (τT) and photostability, have been evaluated. SnC has an unusually high ΦΔ value of 0.89 in DMF. Studies on the photodynamic activity against MCF-7 breast cancer cells exhibited a very low IC50 value of 0.9 μM and high phototoxicity (dark versus light) indices of >27.8 after irradiation with a 660 nm Thorlabs LED (280 mW cm−2). The results demonstrate that Sn(IV) tetraarylchlorins of this type are suitable candidates for further in-depth PDT studies.
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Photodynamic antimicrobial action of asymmetrical porphyrins functionalized silver-detonation nanodiamonds nanoplatforms for the suppression of Staphylococcus aureus planktonic cells and biofilms
- Authors: Openda, Yolande I , Ngoy, Bokolombe P , Nyokong, Tebello
- Date: 2021
- Subjects: To be catalogued
- Language: English
- Type: text , article
- Identifier: http://hdl.handle.net/10962/190544 , vital:45004 , xlink:href="https://doi.org/10.3389/fchem.2021.628316"
- Description: New asymmetrical porphyrin derivatives containing a p-hydroxyphenyl moiety and p-acetylphenyl moieties along with their functionalized silver-detonation nanodiamonds nanohybrids were characterized and their photophysicochemical properties were established. The study provides evidence that the metalated porphyrin derivatives were red-shifted in absorption wavelength and possessed high singlet oxygen quantum yield comparative to the unmetalated core, thus making them suitable agents for photodynamic antimicrobial chemotherapy. As a result of conjugation to detonation nanodiamonds and silver nanoparticles, these compounds proved to be more effective as they exhibited stronger antibacterial and anti-biofilm activities on the multi-drug resistant S. aureus strain due to synergetic effect, compared to Ps alone. This suggests that the newly prepared nanohybrids could be used as a potential antimicrobial agent in the treatment of biofilms caused by S. aureus strain.
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Photodynamic inactivation of Staphylococcus Aureus with Schiff base substituted Zinc phthalocyanines through conjugation to silver nanoparticles
- Authors: Sen, Pinar , Nyokong, Tebello
- Date: 2021
- Subjects: To be catalogued
- Language: English
- Type: text , article
- Identifier: http://hdl.handle.net/10962/185688 , vital:44415 , xlink:href="https://doi.org/10.1016/j.molstruc.2021.130012"
- Description: We present the preparation of Schiff base substituted neutral phthalocyanines derived from aldehyde-substituted phthalocyanine which are conjugated to silver nanoparticles through covalent-like strong interactions. The photophysicochemical properties of the nanoconjugates and the Pcs alone were studied comparatively. The photodynamic antimicrobial chemotherapy (PACT) activities. of prepared photosensitizers was investigated against Gram-positive bacterium (Staphylococcus aureus). Unlike Pcs alone, conjugated phthalocyanines to silver nanoparticles showed excellent photodynamic antimicrobial activity with the 100% reduction percentage upon illumination.
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Photodynamic therapy activities of phthalocyanine-based macromolecular photosensitizers on MCF-7 breast cancer cells
- Authors: Ahmetali, Erem , Sen, Pinar , Süer, N Ceren , Nyokong, Tebello , Erin, Tarik , Sener, M Kasim
- Date: 2021
- Subjects: To be catalogued
- Language: English
- Type: text , article
- Identifier: http://hdl.handle.net/10962/185655 , vital:44407 , xlink:href="https://doi.org/10.1080/10601325.2021.1934012"
- Description: Poly(oxanorbornene)s with zinc(II) phthalocyanine side chains have been synthesized by ring-opening metathesis polymerization. The incorporation of zinc(II) phthalocyanine into cationic polymer has given poly(oxanorbornene)s noteworthy photophysicochemical properties and the capacity to generate singlet oxygen under light irradiation. To investigate photosensitizer’s properties of the newly synthesized polymers P6 and P7: fluorescence (ΦF), singlet oxygen (ΦΔ) and triplet (ΦT) quantum yields of polymers have been measured in dimethyl sulfoxide and aqueous medium. Singlet oxygen quantum yields of P6 and P7 have been found to be 0.22 and 0.20 in dimethyl sulfoxide, respectively. Then, photodynamic therapy activities of polymers (P1-P7) against human breast adenocarcinoma cell line (MCF-7 cells) have been investigated. The copolymer P5 bearing pendant zinc(II) phthalocyanine and triethyl phosphonium functionalities has showed enhanced PDT activity with less than 10% viable cells at 60 μg/mL.
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Photophysicochemical behaviour of phenoxy propanoic acid functionalised zinc phthalocyanines when grafted onto iron oxide and silica nanoparticles: Effects in photodynamic antimicrobial chemotherapy
- Authors: Dube, Edith , Soy, Rodath , Shumba, Mumyaradzi , Nyokong, Tebello
- Date: 2021
- Subjects: To be catalogued
- Language: English
- Type: text , article
- Identifier: http://hdl.handle.net/10962/185465 , vital:44389 , xlink:href="https://doi.org/10.1016/j.jlumin.2021.117939"
- Description: This work reports on the covalent linkage of (3-aminopropyl)triethoxysilane (APTES) functionalised iron oxide (IONPs–APTES) and silica (SiNPs–APTES) nanoparticles with zinc(II) tetra–([3–(4–phenoxy) propanoic acid) phthalocyanine] (1) and zinc(II) mono–([3–(4–phenoxy) propanoic acid) phthalocyanine (2) via an amide bond to form the conjugates, 1–IONPs-APTES, 1–SiNPs–APTES, 2-IONPs-APTES and 2-SiNPs-APTES). The photophysicochemical behaviour of the conjugates was investigated. These were characterized by a decrease in the fluorescence quantum yields and lifetimes, and an increase in the triplet quantum yield and singlet oxygen quantum yield when compared to complex 1 and 2 alone. The conjugates to IONPs-APTES displayed higher ΦT than those of SiNPs-APTES probably due to the heavy atom effect of iron compared to silica and the high loading capacity of the relatively smaller iron oxide NPs, however, there was no significant difference in the ΦΔ values of 2-IONPs-APTES (ΦΔ=0.59) and 2-SiNPs-APTES (ΦΔ=0.58), suggesting that the energy transfer process between the excited triplet state of 2-IONPs-APTES and ground state molecular oxygen was not effective. Photodynamic antimicrobial chemotherapy (PACT) studies showed that linkage of Pcs to NPs improves their photoinactivation capability against Staphylococcus aureus and Escherichia coli. IONPs-APTES and its conjugates generally displayed the highest log reductions than SiNPs-APTES and its conjugates except for studies after 75 min of irradiation for S. Aureus where the log reductions are the same. 2-IONP-APTES was recovered using a magnet after each photodegradation cycle and its stability after 3 cycles confirmed re-usability.
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Population genetics of invasive and native Nymphaea mexicana Zuccarini: Taking the first steps to initiate a biological control programme in South Africa
- Authors: Reid, Megan K , Naidu, Prinavin , Paterson, Iain D , Mangan, Rosie , Coetzee, Julie A
- Date: 2021
- Subjects: To be catalogued
- Language: English
- Type: text , article
- Identifier: http://hdl.handle.net/10962/419375 , vital:71638 , xlink:href="https://doi.org/10.1016/j.aquabot.2021.103372"
- Description: Nymphaea mexicana Zuccarini (Nympheaceae) (Mexican waterlily) is a rooted floating-leaved aquatic plant native to southern USA and Mexico that has become a problematic invasive alien plant in South Africa. Biological control is considered a desirable management strategy for the plant in South Africa. A good understanding of the genetic structure of invasive populations has been useful in other biological control programmes because taxonomic uncertainty about the target plant can result in natural enemies that are not adapted to the invasive populations being considered as potential agents. For N. mexicana, hybrids exist in the wild and horticultural trade, but identification is difficult, so understanding the genetic structure of populations is required to ensure that potential agents are collected off plants similar to invasive populations in South Africa. ISSR (inter-simple sequence repeats) analysis was used to determine whether invasive N. mexicana populations from South Africa were genetically similar to native range populations from USA or whether they were hybrids. Results from these analyses were matched with the morphotypes of each population based on petal colour, shape, and size. The genotypes suggested by the ISSR analyses corroborated the presence of both hybrid and pure forms of N. mexicana in South Africa. Populations of N. mexicana in the invaded range that are genetically similar to native range populations are more likely to be suitable for biological control, while other populations are likely to be hybrids formed by crossing of parents from the native range or within the horticultural trade, which may present difficulties for management using biocontrol.
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Positively charged styryl pyridine substituted Zn (II) Phthalocyanines for Photodynamic Therapy and Photoantimicrobial Chemotherapy
- Authors: Magadla, Aviwe , Babu, Balaji , Mack, John , Nyokong, Tebello
- Date: 2021
- Subjects: To be catalogued
- Language: English
- Type: text , article
- Identifier: http://hdl.handle.net/10962/190600 , vital:45009 , xlink:href="https://doi.org/10.1039/D1DT01047F"
- Description: Cationic Zn phthalocyanine complexes were synthesized using Knoevenagel reaction starting from a Zn(II) tetrakis(2-formylphenoxy)phthalocyanine (1) to form Zn(II) tetrakis(1-butyl-4-(4-(tetraphenoxy)styryl)pyridin-1-ium) phthalocyanine (2) and Zn(II) tetrakis(4-(4-(tetraphenoxy)styryl)-1-(4-(triphenylphosphonio)butyl)pyridin-1-ium)phthalocyanine (3). The photophysicochemical behaviours of the Pc complexes were assessed. The cationic complexes display high water-solubility and gave moderate singlet oxygen quantum yield in water. The cationic Pcs demonstrate good cellular uptake and photodynamic activity against MCF-7 cells with IC50 values of 8.2 and 4.9 μM for 2 and 3, respectively. The cationic Pcs also demonstrate high photoantimicrobial activity against Escherichia coli with log reductions of 5.3 and 6.0 for 2 and 3, respectively.
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Potential repurposing of four FDA approved compounds with antiplasmodial activity identified through proteome scale computational drug discovery and in vitro assay
- Authors: Diallo, Bakary N , Swart, Tarryn , Hoppe, Heinrich C , Tastan Bishop, Özlem , Lobb, Kevin A
- Date: 2021
- Language: English
- Type: text , article
- Identifier: http://hdl.handle.net/10962/177531 , vital:42830 , https://doi.org/10.1038/s41598-020-80722-2
- Description: Malaria elimination can benefit from time and cost-efficient approaches for antimalarials such as drug repurposing. In this work, 796 DrugBank compounds were screened against 36 Plasmodium falciparum targets using QuickVina-W. Hits were selected after rescoring using GRaph Interaction Matching (GRIM) and ligand efficiency metrics: surface efficiency index (SEI), binding efficiency index (BEI) and lipophilic efficiency (LipE). They were further evaluated in Molecular dynamics (MD). Twenty-five protein–ligand complexes were finally retained from the 28,656 (36×796) dockings.
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