Scientific Program

Conference Series Ltd invites all the participants across the globe to attend 10th World Congress on Medicinal Chemistry and Drug Design Barcelona, Spain .

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

Conference Series Medicinal Chemistry 2018 International Conference Keynote Speaker Maria Grishina photo

Maria Grishina has completed her PhD from Institute of Organic Synthesis (Ekaterinburg, Russia). She is a Principal Scientist of Laboratory of Computational Modeling of Drugs. She has published more than 35 papers in reputed journals.


The web page 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.

Conference Series Medicinal Chemistry 2018 International Conference Keynote Speaker C S Ramaa photo

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.


Introduction: The promising activity shown by compounds containing thiazolidine-2,4-dione nucleus in numerous categories such as anti-hyperglycemics, aldose reductase inhibitors, anti-cancer, anti-inflammatory, antiarthritics, anti-microbials, etc. has made it an indispensable anchor for development of newer therapeutic agents. Varied substituents on the thiazolidine-2,4-dione nucleus have provided a wide spectrum of biological activities. Abundant work has been done and reported concerning TZD’s antitumor activity in a wide variety of experimental cancer models, in vitro and in vivo, by affecting the cell cycle, induction of cell differentiation and apoptosis as well as by inhibiting tumor angiogenesis. These effects are mediated through both PPAR-γ-dependent and PPAR-γ -independent pathways depending on concentration and tumor cell type.
Methods: Since a decade, in our lab we are working on TZD scaffold (Figure 1) to explore its anticancer activity. We have synthesized several TZD derivatives, by rationally modifying the general skeleton of our molecules including bio-isosteric replacement of TZD ring. In this study, we would like to summarize all the modifications of TZD derivatives and their biological evaluation, which we have undertaken till date.
Results & Discussion: Molecules from all the series showed good primary antiproliferative activity and series with TZD as pharmacophore was found to be most active in inhibiting cell growth. Some of the molecules were found to arrest cell growth in G0/G1 phase and also found to interact with various targets in cancerous cells.


  • 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


Tuvshinjargal Budragchaa has completed her PhD at the University of Vienna, austria concentrating in Asymmetric synthesis and application of bronsted acid catalysis and their applications. Currently, she is doing her postdoctoral research at the Department of Bioorganic Chemistry, Leibniz Institute of Plant Biochemistry, and Halle Saale. She focuses on modification of exisiting macrolide moieties to enhanced antibacterial activities and fine tune the physicochemical profiles as well as modification of plant derived bioactive compounds


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 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.


Introduction: Contribution of antidiabetic Thiazolidinediones (TZDs) to cancer therapy has been evidenced by numerous in-vitro and in-vivo studies. While TZDs are known to stimulate PPAR-γ receptor, they also have multiple PPARγ independent effects and the specific role of PPARγ activation in the anticancer effects of TZDs is still under investigation. Also, several reports show the correlation between full activation of PPARγ and associated adverse effects. This prompted us to develop TZD analogues as partial PPARγ agonists and evaluate their anticancer potential.
Methods: We designed series of novel TZDs based on, QSAR model, Docking analysis and Molecular properties study. Further we synthesized and structurally characterized them by 1H-NMR, 13C-NMR, FTIR and Mass spectroscopy
Results & Discussion: In the present work, a QSAR model was developed and validated using 25 TZD derivatives synthesized in our laboratory earlier, showing antiproliferative activity against K 562 cell lines, by using experimental and computational study and analysis. The predicted activities by our QSAR models were very close to those experimentally observed, indicating that these models can be safely applied for prediction of more effective hits having the same skeletal framework. We used this model to design new series of 5-naphthylidene-2,4- TZDs and predicted their antiproliferative activity. The molecules from the series, obeying Lipinski’s rule of five were subjected to docking analysis using VLife protocol. The molecules displaying desired interactions as that of partial agonists of PPARγ were further taken for synthesis and evaluated for primary cytotoxic effects on several cancerous cell lines.


Kalpana Tilekar has completed her Post-graduation in Pharmaceutical Chemistry, from Bharati Vidyapeeth’s College of Pharmacy, Mumbai. She worked as an Assistant Professor at NCRD’s Sterling Institute of Pharmacy, Navi Mumbai, India. Currently, she is working as Junior Research Fellow (JRF) on a project funded by DST, India and she is registered for PhD in Pharmaceutical Sciences at Bharati Vidyapeeth’s College of Pharmacy, Navi Mumbai, India.


Introduction: Pharmaco-epigenomics constitute the hope for a new strategy in cancer treatment owing to epigenetic deregulation, a reversible process, suspected of playing a role in malignancy 30 years prior to the sequencing of the human genome. In this field, several enzymes like HDACs, DNA methyl transferases (DNMTs) and histone methyl transferases (HMTase) have been studied extensively for their capability to be inherited by natural or synthetic compounds. To date, HDAC and DNMT inhibitors are used in cancer therapy are tested in clinical studies. In contrast to this, the search for inhibitors of HMTase is still in its infancy and in-vivo data of most of the agents are not available.
Methods: In this research work, we synthesized few difluorinated propanediones and their structures were determined by analytical and spectral (FTIR, 1H NMR, 13C NMR) methods. The newly synthesized compounds were first evaluated for their antiproliferative activity and then for HTMase inhibitory potential in leukemic cell lines. We have also performed cell cycle analysis to study cell growth arrest.
Results: Amongst all the synthesized compounds, PR-4 was found to be most active. In the cytotoxicity assay, it showed cell growth of 42.6 % and 53.4% comparable to that of adriamycin; 44.5% and 53.2% in U937 and JURKAT, respectively. At a concentration of 1 and 10μM, it had shown to alter the methylation levels in two leukemic cell lines of histiocytic lymphoma (U937) and acute T-cell leukemia (JURKAT). Cell growth arrest was found in the G0/G1 phase in both the cell lines. Discussion: The apoptosis pattern suggests that the molecule PR-4 could emerge as a potential anticancer agent by targeting


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.


Our research focuses on the design and synthesis of novel nitro group containing heterocyclic compounds with high and selective antimycobacterial efficiency and on the study of relationships between their structure and antimycobacterial activities/toxicities. Previously described 1-alkyl-5-(3,5-dinitrobenzyl)sulfanyl-1H-tetrazoles and 2-alkyl-5-(3,5-dinitrobenzyl) sulfanyl-1,3,4-oxadiazoles showed outstanding activities against drug-susceptible and drug-resistant strains of Mycobacterium tuberculosis (M. tuberculosis.). Their minimum inhibitory concentrations reached 0.5 μm and 0.03 μm, respectively.
Moreover, 1, 3, 4-oxadiazole derivatives were active against replicating and nonreplicating strains of z. Described compounds demonstrated selective effect on mycobacteria as were inactive against tested fungi and bacteria and exhibited low in vitro genotoxicity and toxicity in mammalian cell lines. Current work continues to study the role of individual fragments of previously described molecules in their biological properties. We focused on influence of the heterocycle and Benzylsulfonyl linker on antimycobacterial activity. Results of in vitro evaluation showed that both fragments play a significant role in theantimycobacterial efficacy of target compounds. Moreover, alkyl/aryl substituents on heterocycle could also affect compounds efficacy.


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.


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.