Day 2 :
Keynote Forum
Maria Grishina
South Ural State University, Russia
Keynote: Chemosophia online computations for drug discovery and design
Time : 10:00-10:35
Biography:
Abstract:
The web page www.ChemoSophia.com was designed for various on-line computations for in silico drug discovery, design, virtualscreening and data mining procedures. The services are based on the software packages such as MERA elastic model, AlteQ quantum approach, multi-conformational MultiGen algorithm, different algorithms of molecular modelling, 3D/4D QSAR molecular exterior-based algorithms (BiS, Cinderella’s Shoe), 3D/4D QSAR molecular interior-based algorithms (ConGO, CoMIn), high-quality molecular restricted docking (ReDock) and subsequent analysis of receptor-ligand complexes (CoCon) all of which are authored by Dr Maria Grishina and Dr Vladimir Potemkin. A researcher can perform online automatic computations of bioactivities (46 types), probabilities of metabolism at different isoforms of P450 cytochrome, high-quality (HI-QU) descriptors, physical-chemical properties (logP, thermodynamics, water solubility, melting and boiling points, critical parameters (volume, density, pressure, temperature), virial coefficients, density, etc.), ecotoxicities, thermodynamics and electron properties. The computations are available for single molecules, molecular databases and complex (many-particle) molecular systems with up to 10, 000 atoms. A researcher can perform online automatic computations combined with geometry optimization tools of structures, including conformational analysis.
Keynote Forum
C S Ramaa
Bharati Vidyapeeth’s College of Pharmacy, India
Keynote: Medicinal Chemistry Volume 8 ISSN: 2161-0444 Medicinal Chemistry 2018 June 14-15, 2018 Page 56 Notes: conferenceseries.com June 14-15, 2018 | Barcelona, Spain 10th World Congress on Medicinal Chemistry and Drug Design C S Ramaa, Med chem (Los Angeles) 2018, Volume 8 DOI: 10.4172/2161-0444-C1-038 Redirecting the Thiazolidinedione (TZD) scaffold from antidiabetic to anticancer treatment
Time : 11:25-12:00
Biography:
C S Ramaa is a Professor and Head of Department of Pharmaceutical Chemistry at Bharati Vidyapeeth’s College of Pharmacy, Navi Mumbai. She received her PhD in Pharmaceutical Chemistry from University Department of Chemical Technology. She has been working at Bharati Vidyapeeth’s College of Pharmacy, Navi Mumbai. She has received several grants from renowned funding agencies like Department of Science and Technology, Basic Research in Nuclear Sciences, Lady Tata Memorial Trust and University of Mumbai. She has published more than 35 research and review articles in international and national esteemed journals. She has also presented more than 30 presentations at national and international conferences. She has been awarded as Best Research Guide for national level PharmInnova Award.
Abstract:
- Medicinal Chemistry | Analytical Chemistry | Applications of Organic and Medicinal Chemistry in Drug Discovery | QSAR (Quantitative Structure-Activity Relationship) Fragment-Based Drug Design | Drug Design and Drug Development | Pharmacology and Toxicology
Location: Gatwick
Chair
Letizia Giampietro
University G. d Annunzio, Italy
Co-Chair
Youssef I Moharram
Tanta University, Egypt
Session Introduction
Youssef I Moharram
Tanta University, Egypt
Title: Electrochemical behaviour of duloxetine HCl drug in formulation and spiked human serum at a carbon paste electrode
Time : 14:00-14:25
Biography:
Youssef I Moharram has completed his PhD at Tanta University in Egypt and Leeds University in UK (Channel System). He has published more than 25 papers
Abstract:
The electrochemical behavior of duloxetine HCl (DXT.HCl) drug was investigated. Two precise linear sweep and square wave adsorptive anodic stripping voltammetry methods have been described for its trace quantitation in pharmaceutical formulation and human serum. A mechanism of its oxidation was reported and illustrated. The method shows the development of a sensor for selective and sensitive determination of DXT.HCl. DXT.HCl has been oxidized at a CPE via 2-electron due to oxidation of its secondary amino group. The strong adsorption phenomenon of DXT.HCl can be used as an effective preconcentration step prior to the actual voltammetric quantification of the analyte. Two precise linear sweep and square wave adsorptive anodic stripping voltammetry methods have been described for its trace quantitation in pharmaceutical formulation and human serum. The methods were simple, rapid, and in expensive and sophisticated apparatus or expensive solvents, in comparison with other methods used previously for the study of DXT.HCl. So the proposed method can be used for the routine analysis of DXT.HCl, either alone or in its pharmaceutical formulations. However, the proposed SW-AdASV method has a better detection limit in spiked human serum (LOD=2.1×10−8 mol L−1), therefore it is sensitive enough for assay of DXT.HCl in human plasma of real samples and for pharmacokinetic studies. It can be also recommended for its quantification in quality control and clinical laboratories.
Anna Janas
Adam Mickiewicz University in Poznań, Poland
Title: Synthesis and structure-activity relationship of a new derivatives of 14- and 15-membered macrolide antibiotics containing rebuilt saccharide arms
Time : 14:25-14:50
Biography:
Anna Janas was born in Gniezno, Poland, in 1992. She obtained her B.Sc. from Adam Mickiewicz University in Poznan in 2014 and received her M. Sc. degree at the same institution in 2016. She is currently carrying out her PhD studies in chemistry under the supervision of Prof. Piotr Przybylski at Department of Chemistry, Adam Mickiewicz University. To this date she is a co-author of 2 publications. Her research interests include the synthesis of new derivatives of 14- and 15-membered antibiotics with rebuilt sugar arms, determination of their structures in solution and physicochemical parameters
Abstract:
C S Ramaa
Bharati Vidyapeeth’s College of Pharmacy, India
Title: Pyrazoline containing malonyl CoA decarboxylase inhibitors: Design, synthesis and in vitro evaluation
Time : 14:50-15:15
Biography:
C S Ramaa is a Professor and Head of Department of Pharmaceutical Chemistry at Bharati Vidyapeeth’s College of Pharmacy, Navi Mumbai. She received her PhD in Pharmaceutical Chemistry from University Department of Chemical Technology. She has been working at Bharati Vidyapeeth’s College of Pharmacy, Navi Mumbai. She has received several grants from renowned funding agencies like Department of Science and Technology, Basic Research in Nuclear Sciences, Lady Tata Memorial Trust and University of Mumbai. She has published more than 35 research and review articles in international and national esteemed journals. She has also presented more than 30 presentations at national and international conferences. She has been awarded as Best Research Guide for national level PharmInnova Award.
Abstract:
Introduction: Cardiovascular disease is one of the leading causes of death in the modern world. Impaired cardiac efficiency is an important contributor to the severity of cardiovascular disease. Impaired cardiac efficiency is caused by an inadequatesupply of oxygen to the heart. Malonyl-CoA decarboxylase (MCD) decarboxylates malonyl-CoA to acetyl-CoA. Therefore, the inhibition of MCD increases the level of malonyl-CoA, which further reduces fatty acid oxidation and increases glucose oxidation in the mitochondria. A shift in the mitochondrial metabolism from fatty acid to glucose oxidation increases Adenosine tri phosphate production. Thus, the heart may receive more energy even if the oxygen supply is less. In addition, increased glucose oxidation reduces pyruvate in cellular fluids, improving the pH balance of heart cells. Recently, researchers have synthesized MCD inhibitors based on this novel approach of increasing energy supply to the heart. In the present work series of small molecules (5a–5m, 6a–6j) were schematically designed and synthesized using simple chemical procedures. Their structures were confirmed based upon findings from infrared, 1H nuclear magnetic resonance (NMR), 13C NMR, and mass spectra. The derivatives were evaluated for their in vitro malonyl CoA decarboxylase inhibition activity by using fluorimetric assay. Pyrazol-1-yl-1, 3-thaizol-4(5H)-one derivative (5a–5m) showed better activity than pyrazol-1- yl-1-ethanone derivatives (6a–6j). Compounds 5e, 5j, and 6f showed an excellent in vitro malonyl CoA decarboxylase inhibition activity with IC50 value 0.10, 0.27, and 0.26 μM, respectively. These most active compounds 5e, 5j, and 6f were docked intomalonyl-CoA decarboxylase (HsMCD, PDB ID: 2YGW) to study ligand–protein interaction.
Yanira Méndez Gómez
Leibniz Institute of Plant Biochemistry, Germany
Title: Multicomponent access to conjugate vaccines
Time : 15:15-15:40
Biography:
Yanira Méndez Gómez received her academic education from the University of Havana. Currently, she is a PhD student in the group of Prof B Westermann, IPB, Germany and the group of Prof D G Rivera, CEPN, Cuba. She is dealing with the synthesis and bioconjugation of capsular polysaccharides to carrier proteins and adjuvants to obtain conjugate vaccine candidates. Simultaneusly, she is working as Lecturer in Department of Organic Chemistry at University of Havana.
Abstract:
Raquel DÃaz
Universitat Autònoma de Barcelona, Spain
Title: Recombinant ricin nanoparticles design for CXCR4+ cancer cell therapy
Time : 16:20-16:45
Biography:
Raquel Díaz is studying her PhD program at Univerity Autonomous of Barcelona .
Abstract:
Bisratewongel Tegegne
Addis Ababa University, Ethiopia
Title: Levels of selected metals in commercially available rice in Ethiopia
Time : 16:45-17:10
Biography:
Bisratewongel Tegegne Alemu done her PhD & MSc. from Analytical Chemistry; Addis Ababa University, she done her BSc. in Applied Chemistry from Haramaya University, she is currently working as teacher in higher education at Bahir Dar University, Bahir Dar (Ethiopia). she received certificate of oral presenter on 4th Annual conference of Society of Ethiopian Women in Science and Technology, and workshop on Empowering Women in Leadership Skill in Science and Technology, April 2018. she also received certificate on Environmental Risk Assessment Management from Africa Center of Excellence for Water Management (ACEWM) Addis Ababa University, Ethiopia. she won Gold Cup award for being the From Haramaya University, Ethiopia, first from the graduated batch in July 2010
Abstract:
Amer Tarawneh
Tafila Technical University, Jordan
Title: Discovery and structure - activity relation study of small-molecule as CB2 selective ligand
Time : 17:10-17:35
Biography:
Abstract:
- Young Researchers Forum
Location: Gatwick
Session Introduction
Tuvshinjargal Budragchaa
Leibniz Institute of Plant Biochemistry, Germany
Title: Synthesis of α-acylamino and α-acyloxy amide derivatives of desmycosin and evaluation of their antibacterial activities
Time : 12:00-12:20
Biography:
Abstract:
Bacterial resistance to the existing drugs requires a constant development of new antibiotics. Especially compounds active against gram-negative bacteria are difficult to target. Most effective in terms of time, effort and success rate is the medicinal chemistry driven development (evolution) based on existing antibiotics. Towards this end, macrolide antibiotics were modified to give new derivatives, aiming for enhanced antibacterial activities and physicochemical profiles. This work describes the structural diversification at the C-20 aldehyde moiety of desmycosin into α-acylamino and α-acyloxy amide functionalities in a very efficient and simple way, using isonitrile mediated multi component reactions. The desired compounds were obtained in 45–93% yield under mild conditions. Antibacterial activities were determined against gram-negative Allivibrio fischeri. The test revealed that the activity is highly dependent on the amine component introduced. Thus, methylamine derived desmycosin bis-amide displayed an enhanced inhibition rate vs. desmycosin (99% vs. 83% at 1 μM). In Ugi reaction, amine and isocyanide components with longer acyclic or bulky substituents reduced potency. In contrast, the carboxylic acids with increased chain length substituents afforded conjugates with increased bioactivity. In Passerini (P-3C) reaction, butyric acid derived α-acyloxy amide showed much better result displaying higher activity (90% at 1 μM) than the reference desmycosin.
Neha Upadhyay
Bharati Vidyapeeth’s College of Pharmacy, India
Title: 5-naphthylidene-2,4-thiazolidinediones: In silico studies, synthesis and primary cytotoxicity evaluation in leukemic cell lines
Time : 12:20-12:40
Biography:
Neha Upadhyay has completed her Post-graduation in Pharmaceutical Chemistry from Bombay College of Pharmacy, Mumbai. She is working as a Junior Research Fellow (JRF) on a project funded by DST, India. She has registered for PhD in Pharmaceutical Sciences at Bharati Vidyapeeth’s College of Pharmacy, Navi Mumbai, India.
Abstract:
Kalpana Tilekar
Bharati Vidyapeeth’s College of Pharmacy, India
Title: Targeting epigenetics: Synthesis and biological evaluation of difluorinated propanediones as HMTase inhibitors
Time : 14:15-14:35
Biography:
Abstract:
Galina Karabanovich
Charles University, Czech Republic
Title: Development of 3, 5-dinitrophenyl containing heterocycles: Structure-antimycobacterial activity relationships studies
Time : 14:35-14:55
Biography:
Galina Karabanovich has completed her PhD at the Faculty of Pharmacy in Hradec Kralove, Charles University. Currently, she occupies the Postdoctoral position at the same University. She has published 12 papers, majority of them in medicinal chemistry journals. Her research interests are focused on the design and synthesis of compounds with potential antimycobacterial activity; study of the relationships between structure and antimycobacterial activity of prepared substances; synthesis of dexrazoxane analogues.
Abstract:
Amr Elagamy
University of Delhi, India
Title: Synthesis of highly functionalized spirocyclic butenolides via ring contraction of fused 2H-pyran-2-ones
Time : 14:55-15:15
Biography:
Amr Elagamy has completed his Bachelor of Science in Chemistry at the Faculty of Science, Tanta University, Egypt, and Master degree in Organic Chemistry at Kirori Mal College, University of Delhi, New Delhi, India. He was awarded DBT-TWAS Postgraduate Fellowship in 2015 to complete his PhD in Organic Chemistry at the University of Delhi, New Delhi – India.
Abstract:
Butenolides are a class of lactones, considered as oxidized derivatives of furan with structure made of four carbon heterocyclic ring called furan-2(5H)-ones. A broad range of natural products and biologically active compounds contain butenolides structural as subunits. These compounds exhibit various biological activities such as anti-inflammatory, anticancer, antimicrobial, antifungal, and anti-viral HIV-1. A new method for synthesis of highly functionalized spirocyclic butenolides was achieved through ring opening and relactonization at C5 of fused 2H-pyran-2-ones using nitroalkane as a carbanion source. Nitroethane provides (E)-and (Z)-isomer of spirocyclic butenolides in a ratio of almost 2:1 with relatively better yields than in case of nitromethane which provides only one isomer. Moreover, spirocyclic butenolides obtained from nitroethane undergoes decarboxylative rearrangement in presence of sodium ethoxide to give only one isomer of triene and might be used as a valuable intermediate for synthesis of various triene compounds.