Scientific Program

Day 1 :

  • Progressing Physical Chemistry
Speaker
Biography:

Rabah Khalil research interests are Analytical Chemistry, Physical Chemistry, Self-Assembly, Supramolecular Chemistry, Surfactant Chemistry, Theoretical and Computational Chemistry, Thermodynamics and Kinetics.

Abstract:

The unique characteristic of supramolecular gel or aggregate as thermodynamically controlled living polymer makes special important applications in many fields. The dynamical structure of such supramolecular aggregates have great advantages to physicists who interesting in Toms effect, as an exciting model in contrast to flexible high molecular polymer whose chain length is fixed by covalent bond. Such composite is mainly produced from surfactants through transformation phenomenon from three to one dimensional shape of self-assembled aggregate. The latter type of aggregate is produced at relatively low concentration of surfactants which causing a significant increase in viscosity. This phenomenon is commonly referred to the formation of worm- or thread-like micelle which considered as quit complicated. We should bear in mind that the origin of rheological behavior of wormlike solution differs merely from that of fixed polymers. It is clear that the dynamical aggregate of wormlike micelles can be related to the flexible intermolecular forces. While the viscosity of polymers solutions depend on concentration, degree of polymerization, degree of cross-linking, and degree of interactions with solvent molecules.

 

Speaker
Biography:

D K Sharma obtained his Ph.D. degree and working as professor in Department of Chemistry, University of Rajasthan, Jaipur, India. He didi his post-doc from Texas A & M University, USA, working on Project entitled “electrochemical incineration of human waste in confined spaces” funded by NASA (US Space Agency). He has more than 30 years of research experience in applied electrochemistry i.e. electro-organic synthesis, electro-analysis, electrochemical sensor development etc. He has published more than 60 research articles in peer reviewed reputed journals.

 

Abstract:

A functionalized multiwalled carbon nanotubes f-MWCNT-Nafion based glassy carbon electrode sensor was developed for detailed investigations on redox behaviour, electrode kinetics and redox mechanism of anticancer drug Dacarbazine using voltammetric techniques. Results thus obtained were compared with bare GCE. Unfunctionalized and functionalized MWCNTs were differentiated by getting an estimate of atomic spacings of each, using powder XRD analysis (fig. 1), while morphological studies of the modified surface of GCE were done by FE-SEM (fig. 2). Cyclic voltammetry, Controlled potential coulometry and Differential pulse anodic stripping voltammetry were utilized for detailed studies of redox behaviour and determination of Dacarbazine  All observations were made on the basis of one irreversible, one step and diffusion controlled electrochemical oxidation signal of Dacarbazine at a potential of 0.84V versus Ag/AgCl in Citrate buffer of pH 4.75. Diffusion coefficients (1.12×10-3 and 3.72×10-3 cm2/sec), and heterogeneous rate constants (1.75 and 2.19 s-1) were calculated at both bare GCE and Modified GCE respectively. Increased values of said two parameters indicated that modification of surface of bare GCE improved the electron transfer rate between electrode-electrolyte interface and an oxidation mechanism was also proposed based on 2H+/2e- participation. Furthermore, Differential Pulse anodic Voltammetric strategy to detect Dacarbazine was developed based on f-MWCNT-Nafion/GCE electrochemical sensor. The linearity range of peak current with respect to concentration was found to be 5.9×10-5 to 5.3×10-4 M with the limits of detection (LOD) and quantification (LOQ) of 8.6×10-7 and 2.87×10-6 M respectively, indicating about high sensitivity of the developed method. The proposed method was finally applied for the determination of drug in bulk, pharmaceutical formulations and in blood serum. Obtained results favoured the use of f-MWCNT-Nafion/GCE as sensor for the rapid determination of Dacarbazine.

 

  • Trendsetters-Organic Chemistry

Session Introduction

Abdeen Omer

Energy Research Institute (ERI), UK

Title: Environment and Development: Biomass for Future
Speaker
Biography:

Abdeen Mustafa Omer (BSc, MSc, PhD) is an Associate Researcher at Energy Research Institute (ERI). He obtained both his PhD degree in the Built Environment and Master of Philosophy degree in Renewable Energy Technologies from the University of Nottingham. He is qualified Mechanical Engineer with a proven track record within the water industry and renewable energy technologies. He has been graduated from University of El Menoufia, Egypt, BSc in Mechanical Engineering. His previous experience involved being a member of the research team at the National Council for Research/Energy Research Institute in Sudan and working director of research and development for National Water Equipment Manufacturing Co. Ltd., Sudan. He has been listed in the book WHO’S WHO in the World 2005, 2006, 2007 and 2010. He has published over 300 papers in peer-reviewed journals, 200 review articles, 7 books and 150 chapters in books.

 

Abstract:

This communication discusses a comprehensive review of biomass energy sources, environment and sustainable development. This includes all the biomass energy technologies, energy efficiency systems, energy conservation scenarios, energy savings and other mitigation measures necessary to reduce emissions globally. The current literature is reviewed regarding the ecological, social, cultural and economic impacts of biomass technology. This study gives an overview of present and future use of biomass as an industrial feedstock for production of fuels, chemicals and other materials. However, to be truly competitive in an open market situation, higher value products are required. Results suggest that biomass technology must be encouraged, promoted, invested, implemented, and demonstrated, but especially in remote rural areas.

Even with modest assumptions about the availability of land, comprehensive fuel-wood farming programmes offer significant energy, economic and environmental benefits. These benefits would be dispersed in rural areas where they are greatly needed and can serve as linkages for further rural economic development. The nations, as a whole would benefit from savings in foreign exchange, improved energy security, and socio-economic improvements. With a nine-fold increase in forest – plantation cover, the nation’s resource base would be greatly improved. The international community would benefit from pollution reduction, climate mitigation, and the increased trading opportunities that arise from new income sources. Furthermore, investigating the potential is needed to make use of more and more of its waste. Household waste, vegetable market waste, and waste from the cotton stalks, leather, and pulp; and paper industries can be used to produce useful energy either by direct incineration, gasification, digestion (biogas production), fermentation, or cogeneration.

 

Speaker
Biography:

Miroslaw Kwiatkowski in 2004 obtained Ph.D. degree from the Faculty of Energy and Fuels at the AGH University of Science and Technology in Kraków (Poland), and in 2018 D.Sc. degree from the Faculty of Chemistry at the WrocÅ‚aw University of Technology (Poland) in the discipline: chemical technology. Currently Dr. Miroslaw Kwiatkowski is working an assistant professor at the AGH University of Science and Technology, at the Faculty of Energy and Fuels. His published work includes more than 45 papers in reputable international journals and 75 conference proceedings.He is the editor in chief of The International Journal of System Modeling and Simulation (United Arab Emirates), an associate editor of Micro & Nano Letters Journal (United Kingdom) and a member of the many editorial board of internationals journals as well as a member of the organizing and scientific committees many international conferences in Europe, Asia and United States of America. Dr. MirosÅ‚aw Kwiatkowski is also a regular reviewer in a most reputable scientific journals.

Abstract:

Adsorption processes are among the widespread applications of Metal-Organic Frameworks (MOFs), which found employment in: removal of harmful substances such as heavy metals from liquid and gaseous streams, storage and sequestration of gases such as carbon dioxide, methane and hydrogen as well as in separation and purification of gases products, catalytic processes and others. The performance and applicability of MOFs in mentioned processes among others depend on the high specific surface area and adsorption capacity. In this work adsorption properties of  N2, CO2 and CH4 on Basosiv M050 sample were determined by a volumetric method. The adsorbed volume values with respect to relative pressure were obtained for all of the gases. The nitrogen adsorption isotherms were studied at 77 K, and CO2 and CH4 adsorption isotherms were studied at 273 K. The BET and Langmuir surface areas of the samples were determined using N2 adsorption isotherms. Adsorption capacities for CO2 and CH4 are also calculated from their isotherm analysis. Additionally, the new numerical method with the unique fast multivariant identification procedure was employed for the analysis of the adsorption process on a specific type of a MOF sample, Basosiv M050. The proposed tools permit the gathering of a broader spectrum of information on the analysed structure of MOFs materials and the adsorption processes taking place on their surface as compared with the others methods. Additionally the proposed method with unique numerical procedure can be a good starting point for the development of more advanced tools.

 

Speaker
Biography:

Achilonu has specialization in Organic Chemistry Synthesis with passion in phytochemical extraction, isolation, and compound modification to improve the bioactivity of the isolated phytochemical. He has synthesised some novel products that are patented (US 8, 501, 970 B2 and US 9,296,717 B2) and a major contributor to the third patent (US 9 181 293 B2). His current research interest is to bring bioactive phytocompounds to bear to health. Hence, he is investigating the modulatory effects of bioactive phytochemicals on animals fed rations fortified with medicinal plant materials, intending to improve the reproductive systems, general wellbeing of the livestock as well as the quality of the animal products. Dr Achilonu is also working on extraction, isolation and characterization of phytochemicals from wild plants, with interest of converting the bioactive fractions to nutritive products for humans and livestock.

Abstract:

Indigenous fruits complements the diet of many rural poor households; providing therapeutic needs, vital nutrients and food security as well. The multipurpose indigenous plants are being threatened by both depletion and wastage of the fruits in the wild, hence the need to identify ways of utilizing all parts of the plant for better nutritional and medicinal benefits. Some of the selected South African local wild plants (Annona senegalensis, Carissa macrocarpa, Vangueria infausta, Englerophytum magalismontanum) are widely distributed within the coastal region and commonly consumed by the rural populace. Most parts of the plants (root, stem, leaves and fruits) are used by the local communities to treat several ailments. The stem-barks are used as anthelmintic, treatment of diarrhea, toothache and respiratory infections. The leaves treats pneumonia. The roots treats stomach-ache, venereal diseases, chest colds and dizziness. The ripe fruits are palatable and made into various local food types, while some of the unripe fruits are used traditionally in treating chicken pox. Studies have established that the plants’ phytochemical extracts exhibit anti-oxidant, antimicrobial, antidiarrheal, anti-inflammatory, anti-parasitic, anticonvulsant, antimalarial, and anti-snake venom properties, which positively impact  on appetite, growth and the immune status of the consumers. The bioactive components of the plant parts accessed by bioassay directed chromatographic fractionation, toxicological analysis and nutritional evaluation is done on the fractions. The bioactive fractions are used to enrich different fruit products to afford the required fruit supplements.  The products are purported to be self-preserving, have improved therapeutic/nutritional qualities, contributes to solving the problem of micronutrient deficiencies: mitigate malnutrition, prevent and/or ameliorate the impacts of diet-related and chronic diseases such as cardiovascular diseases, diabetics, cancer, and their associated effects on age and memory decline.

  • Inorganic Chemistry

Session Introduction

Mohsen Mhadhbi

National Institute of Research and Physical-chemical Analysis,Tunisia

Title: Synthesis of (Ti,Cr)C and (Ti,W)C solid solutions powders by mechanical alloying: Application for cutting tools
Speaker
Biography:

Mohsen Mhadhbi has Ph.D. of Chemistry from the Faculty of Sciences of Sfax at University of Sfax (Tunisia). Since 2011, he is Assistant Professor and member of a research team of Laboratory of Useful Materials focusing on synthesis and characterization of nanomaterials for industrials responders (hydrogen storage, cutting tools and biomedical applications) at National Institute of Research and Physical-chemical Analysis at University of Carthage (Tunisia). Mhadhbi has served as teacher in Inorganic Chemistry in different Institutes in Tunisia. He has supervised several researchers in materials science. Her published work in national and international impacted journals and books. Mhadhbi is a member of different associations. He is also reviewer's and editorial board member in different scientific journals and congresses.

Abstract:

TiC- and Ti(CN)-based cermets have been used as cutting tool materials because of their attractive mechanical properties. In this work, solid solution nanocrystalline powders, (Ti,Cr)C and (Ti,W)C, were prepared by mechanical alloying (MA) from a mixture of elemental Ti, Cr, C and Ti, W, C powders, respectively. Mechanical alloying were carried out in a planetary ball mill (Fritsch pulverisette 7), at room temperature. The powders were MA for 20 hours under argon atmosphere. The MA powders were analyzed by X-ray diffraction (XRD), scanning electron microscopy (SEM) and transmission electron microscopy (TEM). The experimental results indicate the formation of nanocrystalline (Ti,Cr)C and (Ti,W)C solid solutions with a mean crystallite size of 20 and 15 nm, respectively. The short diffusion path and the presence of defects induced during milling accelerated the solid state reaction.

 

Speaker
Biography:

Dr. Arshad Islam, currently a postdoctoral research fellow at Universidade Federal de Minas Gerais – Brazil, has experience in inorganic chemistry, biological chemistry, medicinal  chemistry,  nano-biotechnology  and  molecular  biology.  He  has  been  working  on  various  research  projects  including  synthesis  and  characterization  of organometallic complexes, nanosystems, metal nanoparticles and their evaluation in in vitro and in vivo experimental models of leishmaniasis, cancer, bacterial infection and Chagas disease and also their interaction with various biomolecules involved in different metabolic pathways. He has published 7 scientific articles in international scientific journals of high impact and a book chapter.  Dr. Islam has presented his research in several national and international conferences

Abstract:

 In  an  effort  to  further  investigate  the  potential  of  organoantimony(V) and organobismuth(V) complexes as antileishmanial agents, we report here new complexes with benzoic acid derivatives, their interaction with DNA,  cytotoxicity  and  activities  against  amastigotes  and  Sb-sensitive and  -resistant  promastigotes  from  different  Leishmania  species.  Four complexes  of  the  Ph3M(L)2  type  were  synthesized  and  characterized, where  M=  Sb(V) or Bi(V) and  L=  deprotonated  ligand  of sodium  salt of 3-(dimethylamino)benzoic acid (HL1) or 2-acetylbenzoic acid (HL2). The  crystal  and  molecular  structures  of  the  complexes  with  L1  were determined  by  single  crystal  X-ray  diffraction.  An  interaction  was demonstrated      between      pX145      plasmid      DNA      and      both organoantimony(V)  and  organobismuth(V),  their  complexes  and  the inorganic  Sb(III).  Ph3Sb(L1)2   and  Ph3Sb(L2)2   were  active  against  L. amazonensis   and   L.   infantum   promastigotes   and   intramacrophagic amastigotes in the range of 3.6-18 µM and showed selectivity index in the range of 2.1-3.9. Ph3Bi(L1)2  was more active against promastigotes (1.2-2.5 µM) than intramacrophagic amastigotes (3.8-11 µM), whereas Ph3Bi(L2)2   was  inactive  against  the  amastigote  form.  Ph3Sb(L1)2   and Ph3Bi(L1)2  showed  no  cross-resistance  with  inorganic  Sb(III)  in  resistant MRPA-overexpressing L. amazonensis and AQP1-mutated L. guyanensis lines.   Cytometric   analysis   using   propidium   iodide   exhibited   that Ph3Sb(L1)2     and   Ph3Bi(L1)2     were   able   to   permeate   the   cellular membrane. Our data taken altogether support the model of different mechanism  of  action  and  uptake  pathway  in  Leishmania  for  these organometallic   complexes,   when   compared   to   the   conventional inorganic antimonial drugs.

Speaker
Biography:

Abstract:

The aim  of recent study  is  to  explore a rapid,  sensitive and selective Reversed. Phase  HPLC  method  for  simultaneous  quantification  of  steroidal  hormones Levonorgestrel   and   Ethinylestradiol   from   drug   products.  Chromatographic separation of Levonorgestrel and Ethinylestradiol were achieved by Kromasil C8  column (4.6mm×150mm, 5μm) at 4.8 and 3.9 min by  using  60:40  volume of acetonitrile and  deionized water  mobile phase at  a flow rate of 1.0 ml/min at wavelength of 247nm and 310 nm respectively. The injection volume was 100μL and   the   column   temperature   was   maintained   at   25°C.   The   method   was validated according  to  USP  category  I requirements  which  includes  specificity, accuracy, precision, intermediate precision, linearity and range and robustness. The standard calibration curve were found linear (r 2 >0.99) over the analytical range throughout the analysis day. Precision and intermediate precision was < 3%  for  Levonorgestrel  and  Ethinylestradiol  at  QC  standard  range.  The  method was  found to  be accurate in  the range of 50  to  150%  from  QC  standard.  This method was also found robust in accordance with variation in the flow rate (±0.5  ml/min.),  organic  phase  ratio  (±10%),  change  column  oven  temperature (±5°C),  auto sampler  temperature (5°C  and 25°C) and changing column  brand. The   HPLC   method   was   successfully   applied   to   the  analysis   of   dissolution samples of marketed Levonorgestrel and Ethinylesradiol combined tablets

 

Speaker
Biography:

Ashwin Kishore has his expertise in computation modeling of two dimensional materials for photocatalytic and photovoltaic applications. He is currently a postdoc in Department of Chemistry at Uppsala University, Sweden working on surface modification of two dimensional materials for CO2 reduction. His PhD work was on tailoring the properties of C2N monolayer for water splitting. He has demonstrated using density functional theory that the C2N monolayer could be a potential photocatalyst for water splitting and reported several ways to improve its efficiency. He has been invited to evaluate the project on developing photo-electrochemical cells based on C2N monolayer by a spin off company from Linkoping University, Sweden.

 

Abstract:

The direct splitting of water to produce hydrogen using semiconducting materials in the presence of sunlight plays a vital role in addressing the global energy demand and environmental related issues. It is to be noted that solar water splitting no doubt represents a promising and sustainable method for energy production. But its relatively low-energy conversion efficiency limits its practical applications. Hence, there is an urgent demand to search for potential photocatalytic materials with efficiency beyond current state of the art. Recently, experimentally synthesized nitrogenated holey graphene (C2N) have drawn great interest for wide variety of applications due to its excellent electronic and optical properties. We have studied its photocatalytic activity for water splitting and reported some of the promising ways to improve its efficiency further [1-3]. This talk mainly demonstrates the computational efforts on tailoring the electronic structure, band gap, and band edge positions of C2N monolayer for water splitting applications. We have demonstrated using hybrid density functional calculations that isoelectronic substitutions at both carbon and nitrogen sites in the C2N monolayer improve the photocatalytic water splitting activity significantly. I will discuss the influence of impurity adsorption such as hydrogen and halogen molecules on C2N monolayer for photocatalytic water splitting, especially how I2 molecule improves the photocatalytic water splitting activity. I will also present our on-going work on CdX-C2N (X=S,Se) heterostructures. Our results show that the proposed heterostructures are promising photocatalysts for water splitting. Overall, this talk aims to give a flavor on how computational methods helps to identify a potential photocatalyst for water splitting and also how one can tune its efficiency further by adopting various methods like isoelectronic ion substitution, surface adsorption, and heterostructure construction.

 

Day 2 :

  • Pioneering Medicinal and Pharmaceutical Chemistry
Location: Madrid, Spain

Session Introduction

Salako olatunji

Federal Institute of Industrial Research Oshodi, Nigeria

Title: RESEARCH ON ANTIDOTE OF CHEMICAL WEAPONS KNOWN AS SODASULPHANECOBLAMIN.
Speaker
Biography:

Salako is expertise in quantum physics, also on determination of numerical value of dimension on physical quantities. Root mean square velocity and molecule velocity of all chemical elements which is never done before. stoichiometry and periodic properties table that shows the” INTRINSIVE AND EXTRINSIVE PROPERTIES” of all chemical elements. Determination of Molecular Mass and Formula for Air. Computational Mathematics and Application of Small organic Molecules. Antidote of chemical mass weapon (2, 3, 7, 8 - Tetrachlorobenzo-p-dioxin). Critical cGMP and ICH regulations for Pharmaceutical Laboratory. Pollution or environmental remediation studies, anthropogenic effect on petroleum. Synthetic of compound for biological evaluation. Synthetic of helium compound, which is another source of sun. Research on Oil Dispersant. Production of antidote of Cyanide Poisoning

Abstract:

SodaSulphanecobalamin (Na4SCoC69N15H89O26) is an antidote for Chemical weapons, which detoxify and decentralized the toxic substances in any chemical based threat mainly, classical chemical agent threat categories include vesicant or blister agents (e.g., sulfur mustard), blood agents (e.g., cyanide), respiratory agents (e.g., phosgene), and nerve agents (e.g., GA or Tabun, GB or Sarin, GD or Soman, and VX) as well as lung damaging agents (Chlorine, diphosgene). It dissociate the toxic components in each chemical weapons, either nerves agent, blister agent or mustard gas to a nontoxic substance when administered and doesn't have any adverse effects unlike Atropine (which has little effect on nicotinic effect, such as muscle twitching, flaccidity) and other antidotes been tested for neutralizing or countermeasures for a particular chemical based threat. It displaces the Cyanides to a free toxic compound, thiocyanocobalamin .It removes the burns when the sulfur mustard is been contacted through skin, and eye The antidote (SodaSulphanecobalamin) which is sulfur drug group (H-S) bends the mustard makes the anditodal removes mustard from the body, of which can be used as treatment for Organic Arsenical. It also added the amide group of protein when used. However, recent studies shows that this antidote can serve as a replacement for the antidote of Orange agent (2, 3, 4, 7-tetra chlorobenzodioxin) which displaced millions of Vietnam Citizens during the World War II and displaces chlorobenzo to sodium benzoate and saline. Though Mercury (I) Oxalate is been used for this antidote for the orange agent, but we all know that Mercury is highly toxic and poisonous to the human .Nerve agents developed in the 1930s and 1940s were stockpiled during the Cold War. More recently, nerve agents have been used in the Iran–Iraq War in the 1980s, the Japanese terrorist attacks by the Aum Shinrikyo cult in 1995 and attacks in Syria in 2017. Recently, the Salisbury Nerve attack on March 4th 2018,when SodaSulphanecobalamin is been used for nerves agent antidotal , it dissociates  organophosphate to phosphoric acid which helps in metabolism of the body. (Na4SCoC69N15H89O26) is produce by  dissolution of hydroxocobalamin with the decomposition of Sodium nitrite and Sodium thiosulfate, then treated with the acidified Sodium bicarbonate, which led to a faster return to baseline mean arterial pressure compared with sodium nitrite with sodium thiosulfate; however, there was no difference between the antidote combinations in mortality, serum acidosis, or serum lactate (TERTSodium1,2-diithiosulphite-3,4diiintroso Co-α(α-5,6diimethlybenzylmizazonly)co-β-hydroxocobalamin)

NO + HOcbl +2NaoH + NO2 +3Na2SO+ Na2S5    2Na2S2O+ 2NaNO2 + 4NaOH +HOSCb1 +SO2 (g)   Na4 (S2O3)2 (NO2)2 C62H87SCON13O16P

 This Research helps to develop the concepts, therapeutic regimens and procedures for the management of chemical warfare agent casualties; developing diagnostic and prognostic indicators for chemical warfare agent casualties; and developing life-support equipment for definitive care of chemical warfare agent casualties.

The most efficient and reliable way to treat chemical weapons is by using SodaSulphanecobalamin. It is non-carcinogenic, non-mutagenic and non-teratogenic compound which is composition doesn’t has any toxicity and health effect when administered. It can also be used as any chemical based threat

 

  • Inorganic Chemistry
Location: Madrid, Spain
Speaker
Biography:

M. Salam has expertise in evaluation and passion in improving the health and well being. He previously worked in Chemical lab; Karachi Institute of Power Engineering (KINPOE) and now joined Micro Seismic Studies Programme (MSSP). This study was conducted in order to investigate heavy-metals (Pb and Mn) accumulation and their effects on roadside trees Conocarpus (Conocarpus erectus). Vehicles exhaust contains Pb, which shows that gasoline is not lead free. Pb and Mn increased level in human blood causes many diseases. Quality of vehicles fuel shall have to be free of pollutants so that creates pathways for improved healthcare.

 

Abstract:

In order to investigate the heavy metals accumulation and their effects on roadside trees Conocarpus erectus. The total content of Pb and Mn was determined using atomic absorption spectrophotometry was conducted. Average concentration 10.578 ± 3.48 µg/gm of Pb and 91.98 ± 30.03 µg/gm of Mn was found. Moreover, there were variations in the level of both these heavy metals in different samples of Conocarpus tree that were collected from different locations along the road side due to different level of exposure to Pb and Mn. This physiological response of Conocarpus plant towards Pb and Mn suggests that roadside plants are good indicators of heavy metals accumulation and their subsequent effects on the environment.

 

  • Young Researchers Forum
Location: Madrid, Spain
Speaker
Biography:

Siham Lakrikh is a PhD student at the Sustainable Development Laboratory-University Sultan Moulay Slimane, Beni Mellal, Morocco. In addition she had a master’s degree on Chemoinformatics and Advanced Spectroscopic Analyzes. Her research focuses experimental and theoretical study (Gaussian software QSAR method) therapeutic molecules and that under the supervision of Dr. Ahmed Jouiati.The thesis evokes the synthesis of molecules for therapeutic purposes, but the experimental path is long and expensive. The aim of this thesis is to associate the theoretical approaches through the Gaussian software and QSAR method, to search for target molecules whose Biological Activity could be interesting, then use the Molecular docking method, method specifically developed to study the interactions between a protein and a substrate or the molecular system, as well as the base in silico screening.

 

Abstract:

In this work, we report a theoretical study by using the DFT method on organic semiconductor molecules  4,4’’-bis(diphenylamino)-1,1':3’,1’’-terphenyl-5'-carboxylic acid (TPA) and 4,4’’-di-9H-carbazol-9-yl-1,1':3’,1’’-terphenyl-5'-carboxylic acid (CAR). These molecules were synthesized and characterized in our previous practical work. Some of their important parameters such as HOMO, LUMO, band gap energy levels etc. have been calculated by DFT method and compared with those ones experimentally obtained in the previous work . Comparison of the parameters of these materials would be helpful to explore other electronic and spectroscopic proprieties for further studies.

 

Speaker
Biography:

Reena Tondwal has completed her MSc from Banasthali University and MPhil from Central University of Gujarat. Now she is a research scholar and pursuing her PhD from Central University of Gujarat, India. She has published 2 papers and 3rd paper communicated in reputed journals. She has her expertise in Polymer and Dendrimer Chemistry and Drug Delivery. 

Abstract:

A comparative study of chitosan derivative with methionine (CM) and  trimesoyl 1, 3, 5-tridipropyl malonate ester (TTDPM) as drug delivery vehicle encapsulated with the model drug ( Methotrexate: MTX) individually, for breast cancer drug delivery system. MTX-TTDPM and MTX-CM were prepared using a 1 : 1 ratio of MTX, TTDPM and MTX, CM in acetone and 0.4 % acetic acid + acetone medium respectively at RT followed by 24 h. MTX interact with TTDPM and CM  by hydrogen bonding confirmed through FTIR and further characterized by SEM and DLS for their morphological and narrow particle size distribution respectively. TTDPM and CM has functionality which assistances to bind MTX anticancer drugs for their imminent use in breast cancer drug delivery system. Effects of TTDPM, CM and their complexes with MTX were tested on cell viability by SRB assay using a human breast cancer cell line (MCF-7), remarkably inhibits the growth of MCF-7 breast cancer cells.