Chemistry Commons^™

College Of Natural Sciences 2022 Year-End Publication, College Of Natural Sciences

College of Natural Sciences Newsletters and Reports

This is the 2022 issue of the annual College of Natural Sciences year-end publication.

Contents:
[Page] 2 Dean's message
[Page] 3 Department highlights
[Page] 4 Overview of Bold & Blue Campaign
[Page] 5 Dr. Edward Hogan recognition & endowment
[Page] 6 Career milestones
[Page] 7 Student travel and research
[Page] 8 $11 million COBRE grant
[Page] 9 Professional Science Masters & Research highlights
[Page]10 Outreach highlights throughout the state
[Page] 11 2022 events recap – join us in 2023!
[Page] 12 Updates on our VR initiative
[Page] 14 Overview of awards and recognitions from 2022

One-Pot Enol Silane Formation-Allylation Of Ketones Promoted By Trimethylsilyl Trifluoromethanesulfonate, Elizabeth D. Heafner, Xuechun Lin, Alexa Connors, Hanyu Zhong, R. J. Coyle, Yiqi Liu, C. Wade Downey

Chemistry Faculty Publications

Ketones and related substrate classes undergo enol silane formation in the presence of trimethylsilyl trifluoromethanesulfonate (TMSOTf) and triethylamine, reaction conditions that also promote the in situ ionization of allyl propionates. When these two processes are performed in one pot, allylation of the ketone is observed in high yields. Aldehydes, esters, and thioesters also serve as enol silane precursors under these conditions. When unsymmetrical allyl cations are employed, regioselectivity depends upon the electronic and steric properties of the substituents.

Organic Chemistry Ii, Layne Morsch, Steven Farmer, Krista Cunningham, Zachery Sharrett, Kevin M. Shea

Open Educational Resources: Textbooks

This text has many contributors. It was adapted for use in CHM 223 at Smith College by Kevin Shea with the assistance of a Smith College Library OER Incentive Grant.

Deposited Cigarette Smoke As A Driver Of Oxidation And Partitioning Processes On Indoor Surfaces, April Hurlock

Honors Theses

Despite the large amount of time that individuals spend indoors during their lives, very little attention was paid to the chemistry that occurs on indoor surfaces until recently. Although not visible to the naked eye, physical and chemical processes, such as partitioning and oxidation, are occurring on virtually every indoor surface in a typical household. Indoor pollutants, ranging from skin oils to environmental cigarette smoke, drive a lot of these processes. The transformation of indoor surfaces by indoor pollutants can increase chemical exposure risks as new irritants or carcinogens can be introduced to the surfaces. In this thesis, I describe …

Evaluation Of Photochemically Cross-Linked Collagen/Gold Nanoparticle Composites As Potential Skin Tissue Scaffolds, Evri̇m Meri̇ç Yelkuvan, Özge Erdemli̇, Bengi̇ Yilmaz, Ömer Aktürk

Turkish Journal of Chemistry

Collagen type I is the main structural unit in skin tissue and is therefore used preferentially in skin tissue scaffolds. However, collagen-based 3D scaffolds have weak aqueous stability and degradation profiles in their uncross-linked states and chemical cross-linking reagents arise toxicity concerns, which generally restrict the spectrum of their biomedical applicability. Here, the research goal is to photochemically cross-link collagen type I with rose bengal (RB) when subjected to green laser light and to investigate the effect of silk sericin-capped gold nanoparticles (S-AuNP) when incorporated into scaffolds on the cross-linking process and thus on the scaffold properties. All the collagen …

Polymeric Nanoparticle-Based Electrochemical Sensor For The Detection Of Ca 125, Ceren Türkcan, Si̇nan Akgöl

Turkish Journal of Chemistry

In this paper, Cys-graft-p(HEMA) nanomaterials and a new electrochemical method were developed for determination of CA 125. Cys-graft-p(HEMA) nanomaterials were synthesized with emulsion polymerization method and modified with grafting procedure. It was determined that Cys-graft-p(HEMA) nanomaterials had 50 nm dimension and spherical morphology, and per gram polymeric material contained 0.011 mmol L-cysteine. Electrode surface was prepared step by step for electrochemical analysis with optimization process. Linear determination range was determined as 5-400 U/mL (R= 0.9935). Detection limit (LOD) was calculated as 1.87 U/mL, and quantification limit (LOQ) was determined as 5.62 U/mL. The fabricated sensor system showed good repeatability, accuracy, …

Carbon Quantum Dots And Chitosan-Based Heterogeneous Silver Catalyst For Reduction Of Nitroaromatic Compounds, Farah Sami̇r Sali̇m, İdri̇s Sargin, Gülşi̇n Arslan

Turkish Journal of Chemistry

Chitosan plays a crucial role in catalysis, environmental remediation, and sustainable chemistry as a renewable and cationic polysaccharide. Chitosan-based metal catalysts are used in a broad range of chemical transformations. In the study, carbon quantum dots (CQDs) were derived from Momordica charantia fruits by microwave irradiation following a green chemistry approach. Three catalysts were designed: Ag(0)-chitosan, Ag(0)-chitosan-M. charantia fruit powder, and Ag(0)-chitosan-CQDs. The catalyst supports were prepared by stabilizing CQDs or M. charantia powder within the polymeric matrix of chitosan beads. Metallic silver particles were anchored onto glutaraldehyde cross-linked chitosan beads from the aqueous solution of silver nitrate. The …

Synthesis And Kinetic Analysis Of Poly(N-Acryloylmorpholine) Brushes Via Surface Initiated Raft Polymerization, Esma Mutlutürk, Tuncer Çaykara

Turkish Journal of Chemistry

Polymer brushes are promising many applications as smart materials and biocompatible surfaces. Surface-initiated reversible addition-fragmentation chain transfer (RAFT) polymerization is one of the most effective techniques for synthesis of well-defined polymer brushes. Herein, a biocompatible, uniform and stable poly(N-acryloylmorpholine)-silicon hybrid system was achieved using surface-initiated RAFT polymerization. Evidence of a well-controlled surface-initiated RAFT polymerization was confirmed by a linear increase of number average molecular weight (M$_{n}$) with overall monomer conversions. Water contact angle, ellipsometry, X-ray photoelectron spectroscopy and atomic force microscopy verified the presence of poly(N-acryloylmorpholine) (poly(NAM)) on silicon wafers. The grafting density (σ) and the average distance between grafting …

Synthesis And Characterization Of Nicr$_{2}$O$_{3}$- Ceo$_{2nrs}$ Anode Electrocatalyst For Ethanol Electrooxidation Reaction In Alkaline Media, Emi̇ne Sena Kazan, Mahmut Rahi̇m Bayramoğlu

Turkish Journal of Chemistry

In this paper, ceria (CeO$_{2}$) nanorod (NR) supported Ni-Cr$_{2}$O$_{3}$ anode electrocatalysts were synthesized as nonnoble metalbased anode electrocatalysts for ethanol electrooxidation reaction (EOR) in alkaline media. Physicochemical characterization of the electrocatalysts was investigated by XRD, SEM, and TEM techniques. Electrochemical performances of the catalysts were investigated via cyclic voltammetry (CV), linear sweep voltammetry (LSV), and chronoamperometry (CA) techniques. The data from linear LSV were used for the diffusion coefficient of the electrocatalysts. The CA experiments' results showed the tolerance for catalytic poisoning and durability of the synthesized electrocatalysts.

Inclusion Complexes Of Squalene With Beta-Cyclodextrin And Methyl-Beta-Cyclodextrin: Preparation And Characterization, Anh Van Nguyen, Victor Ivanovic Deineka, Anh Thi Ngoc Vu, Tuan Dinh Le, Hieu Tran Trung, Tien Anh Nguyen

Turkish Journal of Chemistry

The present work aimed to investigate inclusion complexes of squalene with various cyclodextrins (native ß-cyclodextrin and methyl-ß-cyclodextrin). The production of squalene-ß-cyclodextrin inclusion complex was obtained using Response Surface Methodology and obtained inclusion complexes were studied with FTIR spectroscopy, X-ray diffractometry, thermal analysis, and 1H-NMR spectrometry. At the same time, squalene content was determined by reversed-phase high-performance liquid chromatography. All results confirmed that squalene was successfully involved in the cyclodextrin cavities. Optimizing the condition in preparation for the squalen-ß-cyclodextrin inclusion complex yielded 54.3% with squalene content of 9.01%. The essential difference for the inclusion complex of squalene with methylated beta-cyclodextrin was …

Additive-Free Synthesis Of Poly(N-Vinyl Pyrrolidone) And Poly(N-Isopropylacrylamide) Nanogels With Controlled Sizes, Semi̇ha Duygu Süteki̇n, Feyza Kiraç, Olgun Güven

Turkish Journal of Chemistry

An easy method is proposed to prepare poly(vinyl pyrrolidone) (PVP) and poly(N-isopropylacrylamide) (PNiPAAm) nanogels with sizes less than 100 nm. The underlying principle is to prepare dilute polymer solutions in acetone/water mixtures where acetone acts to break tridimensional structure of water hence disrupting the H-bonds bridging polymer coils causing separation and shrinkage in their sizes. Irradiation of these solutions by gamma-rays directly leads to the formation of intramolecular crosslinks within the coils resulting with nanogels with sizes smaller than precursor coils. While the average size of nanogels of PVP irradiated in water only is 236 nm, they were reduced to …

Synthesis Optimization Of Zro2 Nanostructures For Photocatalytic Applications, Fi̇li̇z Boran, Merve Okutan

Turkish Journal of Chemistry

This study aims to optimize the synthesis of semiconductor zirconia (ZrO2) nanoparticles for future photocatalytic applications in degradation of pollutants in wastewater under ultraviolet (UV) light. The synthesis procedure of ZrO2 nanoparticles was optimized by examining the effects of synthesis methods (ultrasound-assisted, hydrothermal method in an autoclave and conventional precipitation), reaction time (2, 6, 10, and 18 h), ambient pH (3, 7, 10, 13), and surfactant type (anionic, cationic, and non-ionic), on the particle size and crystal phase of the nanomaterial. The characterization of the synthesized samples was performed by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), energy-dispersive X-ray …

In Vitro Tyrosinase Inhibitory, Dna Interaction Studies, And Lc?Hrms Analysis Of Ficus Carica Leaves, Güli̇n Renda, Burak Barut, Rümeysa Ceren, Enes Aydin

Turkish Journal of Chemistry

Turkey is the world?s leading producer of figs, a typical Mediterranean fruit. The fig, Ficus carica L. (Moraceae), has been widely cultivated since ancient times due to the nutritional value of its fruits. It was aimed to investigate the phytochemical characterization and biological properties of F. carica leaf extracts in order to determine their potential for use in the treatment of various diseases. F. carica leaves were extracted in 70% methanol at 40 °C under reflux. To obtain extracts of different polarities, the crude extract was fractionated with n-hexane, dichloromethane, and n-butanol. Phenolic content was determined using liquid chromatography?high resolution …

New Pyrimidine-N-Ss-D-Glucosides: Synthesis, Biological Evaluation, And Molecular Docking Investigations, Nuran Kahri̇man, Kivanç Peker, Vi̇ldan Serdaroğlu, Ali̇ Aydin, Burçi̇n Türkmenoğlu, Asu Usta, Nuretti̇n Yayli

Turkish Journal of Chemistry

In this study, syntheses of new pyrimidine-coupled N-ß-glucosides and tetra-O-acetyl derivatives were carried out. All glycoconjugates were investigated in comparison with known chemotherapeutic agents in terms of their antimicrobial and anticancer functions and DNA/protein binding affinities. Spectral data showed that all glycoside derivatives were obtained by diastereoselectivity as ß-anomers. Both tested groups exhibited strong antiproliferative activity (2.29?66.84 ?g/mL), but some of them had sufficiently ideal % cytotoxicity values (10.01%?16.78%). And also all synthetic compounds exhibited remarkable antibacterial activity against human pathogenic bacteria. Binding of these compounds to CT-DNA resulted in significant changes in spectral properties, consistent with groove binding. Molecular …

Modelling And Simulation Of Chemical Reaction Of Porous Mgcl2 Pellets With Nh3 By Including Impact Of Heat And Mass Transfer And Structure Change, Zeynep Karakaş Helvaci, Gürkan Karakaş, Yusuf Uludağ

Turkish Journal of Chemistry

The MgCl2?NH3 reactive system is investigated in terms of heat and mass transfer coupled with chemical reaction through numerical simulation. The reversible nature of the chemical reaction is captured by including adsorption and desorption terms in the rate expression simultaneously. The kinetic coefficients of the adsorption are directly adopted from the literature, while those for the desorption reaction are calculated based on the thermodynamic relations. The impact of changing pressure and pellet porosity are also investigated in the simulations. The initial temperature of the pellet is 300 K in all simulations. Temperature, NH3 pressure, and conversion distributions in the pellets, …

Synthesis Of Copper Nano/Microparticles Via Thermal Decomposition And Their Conversion To Copper Oxide Film, Çağdaş Allahverdi̇

Turkish Journal of Chemistry

Copper nano/microparticles were synthesized in octadecene at 290 °C by thermal decomposition method. Copper acetate monohydrate, stearic acid, and 1-octadecanol were used as copper precursor, capping and mild reducing agents, respectively, at the synthesis. Borosilicate glass substrates submerged into the reaction solution during the synthesis were coated by copper nano/ microparticles. Thermal decomposition and coating techniques were combined in this study. Copper nano/microparticles were thoroughly characterised via X-ray powder diffraction, X-ray photoelectron, Raman, and attenuated total reflectance-Fourier transform infrared spectroscopies, and scanning and transmission electron microscopies. The average minimum Feret?s diameter of these synthesized copper particles was measured as ~87 …

Theoretical Investigation Of Steric Effects On The S1 Potential Energy Surface Of O-Carborane-Anthracene Derivatives, Fahri̇ Alkan

Turkish Journal of Chemistry

TDDFT scan calculations were performed for s-carborane-anthracene derivatives (o-CB-X-Ant where X=-H, -CH3, -C2H5 and tert-butyl or -tBu) in order to understand the interplay between the steric effects, S1 potential energy surface (PES) and photophysical properties. The results show that all systems exhibit three local minima on the S1 PES, which correspond to the emissive LE and TICT state, along with the nonemissive CT state respectively. In the case of the unsubstituted system (o-CB-H-Ant), and -CH3 and -C2H5 substituted cases, S1 PES is predicted to be quite flat for certain conformations indicating that it is possible for these systems to reach …

Investigation Of Boron Adsorption By Graphene Oxide: Equilibrium, Kinetic, And Thermodynamic Studies, Mehmet Fati̇h Önen, Nalan Erdöl Aydin, Osman Eksi̇k, Peli̇n Demi̇rci̇vi̇, Gülhayat Saygili

Turkish Journal of Chemistry

Graphene oxide, which has a great application in industry, is one of the promising carbonous materials. Modified Hummers method was applied to synthesize graphene oxide. Characterization techniques showed that pure graphene oxide was successfully obtained. Its adsorptive properties were investigated by boron adsorption. The results were demonstrated that boron adsorption on graphene oxide was a pH-dependent process and maximum adsorption was achieved at pH 6 (0.98 mg g?1). Langmuir adsorption capacity was calculated as 3.92 mg g?1 with R2 = 0.99. The kinetic data brought to light that pseudosecond-order kinetic model was well described the experimental data (R2 = 0.99), …

Computational Comparison Of Platinum, Base Metals, And Binary Intermetallic Compounds’ Efficiency In Hydrogenation Catalysis, Lauren M. Sayler

Graduate Theses/Dissertations

In the petroleum industry, platinum is used as a catalyst in hydrogenation reactions during petroleum refining. Although platinum is extremely effective as a catalyst, it is expensive. This is an investigation into platinum and what characteristics make it so efficient, with the end goal of finding intermetallic compounds composed of base metals that are as effective in hydrogenation catalysis. The metals used in this investigation are Fe, Co, Ni, Mo, and W. The research performed here is computational and used to support and direct decisions made in the laboratory. The computation is first-principle, which is accomplished using Vienna Ab initio …

Development Of Electrochemical Biosensor For Detection Of Thyroid–Stimulating Hormone, Kittirat Kitticharoenwiwat

Chulalongkorn University Theses and Dissertations (Chula ETD)

This dissertation focused on the development of electrochemical paper-based immunosensor for determining thyroid-stimulating hormone (TSH) using a label-free immunoassay. Thyroid-stimulating hormone is a pituitary hormone that stimulates the thyroid gland to produce thyroid hormones for the body’s metabolism. The current electrochemiluminescence method for determining TSH as a specific biomarker indicating congenital hypothyroidism (CHT) onset is unfortunately restricted to laboratory settings, thereby resulting in limited practical utilization, delayed diagnosis, and severe outcomes. Herein, we proposed a simple, rapid, portable, and sensitive electrochemical biosensor with a label-free format based on bovine serum albumin (BSA)/graphene oxide (GO) nanocomposite for TSH determination. Caboxylated GO …

Bamboo Biochar For Bar Adsorptive Microextraction Of Parabens In Water, Maytinee Jantorn

Chulalongkorn University Theses and Dissertations (Chula ETD)

In this research, bamboo biochar bar was prepared in the form of small-sized rods using starch as a binder and applied as a sorbent in bar adsorptive microextraction (BAµE) of parabens (methyl paraben, ethyl paraben, propyl paraben and butyl paraben) in water. The mixture of bamboo biochar which has a size of 60-80 mesh, a surface area of 102.6 m²g-1 and a pore size of 0.7 nm and starch in a weight ratio of 1:13 gave the good mechanical stability and high removal efficiency of parabens. When applied the bamboo biochar bar as a sorbent, the optimum conditions for BAµE …

Selective Photodegradation Of Food Contaminants Using Titania-Silica-Iron Oxide Nanocomposites With Molecularly Imprinted Technology, Mehak Un Nisa

Chulalongkorn University Theses and Dissertations (Chula ETD)

In this study, magnetic imprinted photocatalysts (Fe3O4@SiO2@TiO2@MIP and Fe3O4@SiO2@MIP@TiO2) have been synthesized successfully by surface molecular imprinting technique. 5,7-dimethoxy-coumarin was used as a dummy template to give specific recognition ability to AFB1. A range of analytical techniques including X-ray diffraction (XRD), scanning electron microscopy (SEM), Fourier transform infrared (FT-IR), vibrating sample magnetometer (VSM), and Branauer-Emmett-Teller (BET) were employed to study the crystal structure, morphology, and chemical composition of the nanocomposites. The HPLC-DAD was used to quantify the photodegradation efficiency of imprinted photocatalysts under different factors such as the source of irradiation light, initial concentration of analyte, amount of photocatalyst, and …

Polyaniline/Cellulose Nanofiber/Polyvinyl Alcohol Hydrogel-Modified Screen-Printed Graphene Electrode For Cd2+ And Ni2+ Detection, Pichapon Boonkrong

Chulalongkorn University Theses and Dissertations (Chula ETD)

Heavy metal contamination in wastewater has been an environmental issue, so the determination of heavy metals by an accurate and simple method is important. In this work, polyaniline/cellulose nanofiber/polyvinyl alcohol hydrogel-modified screen-printed graphene electrode (PANI/CNF/PVA hydrogel-modified SPGE) was fabricated by combining the advantages of graphene and conductive hydrogel to increase the conductivity and preconcentrate the metal ions to fabricate the modified electrode for the simultaneous detection of Cd2+ and Ni2+. First, PANI/CNF nanocomposite was synthesized by in situ chemical polymerization, and CNF was shown to prevented PANI aggregation and provided sufficient porous structure on the modified electrode. The PANI/CNF nanocomposite …

Synthesis And Evaluation Of Sorbicillinoids, Noah Devolve

Honors Program Theses

Sorbicillinoids are a rich family of natural products that have intrigued and inspired scientists since their initial discovery in 1948. A recent report by Zhang et al. detailed the discovery of several new monomeric sorbicillinoids that are particularly interesting as they show nitric oxide (NO) inhibition in RAW264.7 monocyte cell assays and thus possess potential as anti-inflammatory agents. Based on this information, obtaining more of these novel compounds and establishing a preliminary structure activity relationship (SAR) could be achieved by modulating the substitution pattern on the molecules’ benzene ring and varying the alkyl chain length. To this end, a flexible …

Feminist Pedagogy In Stem: The Intersection Of Stem Pedagogy And Feminist Theory, Lesley Ann Giddings, Candice Price

Chemistry: Faculty Publications

Science, technology, engineering, and mathematics (STEM) education aims to cultivate the capacity for innovation and real-world problem-solving (Marrero et al., 2014). However, STEM pedagogy has not historically aligned with this goal, often failing to teach students the necessary skills and mindset for creative problem-solving (Stehle & Peters-Burton, 2019). Traditional STEM pedagogical methods, such as rote and lecture-based learning, are based on the teacher being the dominant source of knowledge and students being the passive receivers (Achuonye, 2015; Khalaf & Mohammed Zin, 2018). These methods lack student support, collaboration, active learning, and real-world contexts (Gasiewski et al., 2012). Furthermore, the exclusion …

Creating Meaningful Connections With The Electr Eating Meaningful Connections With The Electron Transport Chain Beyond A Virtual Classroom, Lesley Ann Giddings

Chemistry: Faculty Publications

At the center of feminist pedagogy is community. Creating community within the classroom and between the class and local communities increases student engagement and access to knowledge. Communities can be a source of solidarity and further decenter authority in the classroom, empowering students, teachers, and the surrounding community to be co-learners. Amid the COVID-19 pandemic, remote teaching posed challenges to student engagement. Here, I describe an assignment used to build an inclusive community of co-learners within a virtual biochemistry class and our local communities. Oxidative phosphorylation is a cellular process used to create energy that depends on the electron transport …

Lead Induced Differences In Bone Properties In Osteocalcin +/+ And −/− Female Mice, G. Yildirim, W. C. Budell, O. Berezovska, S. Yagerman, S. S. Maliath, P. Mastrokostas, S. Tommasini, T. L. Dowd

Publications and Research

Lead (Pb) toxicity is a major health problem and bone is the major reservoir. Lead is detrimental to bone, affects bone remodelingand is associated with elderly fractures. Osteocalcin (OC) affects bone remodeling, improves fracture resistance and decreases with age and in some diseases. The effect of lead in osteocalcin depleted bone is unknown and of interest. We compared bone mineral properties of control and Pb exposed (from 2 to 6 months) femora from female adult C57BL6 OC+/+ and OC−/− mice using Fourier Transform Infrared Imaging (FTIRI), Micro-computed tomography (uCT), bone biomechanical measurements and serum turnover markers (P1NP, CTX). Lead significantly …

On Chip Microfluidic Separation Of Cyclotides, Reza Didarian, Aliakbar Ebrahimi, Hamed Ghorbanpoor, Hesam Bagheroghli, Fatma Doğan Güzel, Mohsen Farhadpour, Nasrin Lotfibakhshayesh, Hossein Hashempour, Hüseyi̇n Avci

Turkish Journal of Chemistry

Cyclotides as a cyclic peptide produced by different groups of plants have been a very attractive field of research due to their exceptional properties in biological activities and drug design applications. The importance of cyclotides as new biological activities from nature caused to attract researchers to develop new separation systems. Recent growth and development on chip-based technology for separation and bioassay especially for anticancer having sparklingly advantages comparison with common traditional methods. In this study, the microfluidic separation of Vigno 1-5 cyclotides extracted from Viola ignobilis by using polar and nonpolar forces as a liquid-liquid interaction was investigated through modified …

Promoting Antihepatocellular Carcinoma Activity Against Human Hepg2 Cells Via Pyridine Substituted Palladium Complexes: In Vitro Evaluation And Qsar Studies, Öğünç Meral, Fati̇h Mehmet Emen, Emi̇ne Kutlu, Ruken Esra Demi̇rdöğen, Nesli̇han Kaya Kinaytürk, Görkem Kismali, Şevki̇naz Doğan

Turkish Journal of Chemistry

Bis(4-(4-nitrobenzyl)pyridine)dichloropalladium(II), [PdCl$_{2}$L$^{1}$$_{2}$], bis(2-amino-5-bromopyridine)dichloropalladium(II), [PdCl$_{2}$L$^{2}$$_{2}$], bis(2,4-dimethylpyridine)dichloropalladium(II), [PdCl$_{2}$L$^{3}$$_{2}$], bis(3,4-dimethylpyridine)dichloropalladium(II), [PdCl$_{2}$L$^{4}$$_{2}$] were prepared. The spectroscopic techniques (FT-IR and $^{1}$H-NMR, $^{13}$C-NMR) were used to characterize the compounds. Theoretical calculations were used to validate the experimental results. The LanL2DZ-based DFT/B3LYP method was used to define the most stable possible molecular structure for the complexes. Potential energy distribution analysis was performed to determine the theoretical vibration bands of the complexes. Molecular electrostatic potential maps, boundary molecular orbitals and Mulliken charge distribution were used to determine the active sites of the molecules. The interaction mechanisms between the complexes and liver cancer protein were investigated via molecular docking. …

Sars-Cov-2 Main Protease Targeting Potent Fluorescent Inhibitors: Repurposing Thioxanthones, Gönül Saadet Batibay, Eyüp Meti̇n

Turkish Journal of Chemistry

The coronavirus disease, COVID-19, is the major focus of the whole world due to insufficient treatment options. It has spread all around the world and is responsible for the death of numerous human beings. The future consequences for the disease survivors are still unknown. Hence, all contributions to understand the disease and effectively inhibit the effects of the disease have great importance. In this study, different thioxanthone based molecules, which are known to be fluorescent compounds, were selectively chosen to study if they can inhibit the main protease of SARS-CoV-2 using various computational tools. All candidate ligands were optimized, molecular …