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Research & Reviews: A Journal of Drug Design & Discovery

Contents

1. QSAR Studies on Schiff Bases of Pyrrole-2-Carboxaldehyde for Antimicrobial Activity Ashwani Kumar, Pardeep Kumar, Parvin Kumar

2. Semiempirical Modeling and Docking Studies of Pyrrole-2-Carboxaldehyde Schiff Bases Ashwani Kumar, Pardeep Kumar, Parvin Kumar

3. QSAR Studies of 3-(4-(3-(Substitutedphenyl) Acryloyl) Phenyl)-2-Substituted phenyl/Phenylthiazolidin-4-ones for Anticancer Activity Ashwani Kumar, Ruchika Goyal, Sunil Kumar, Sandeep Jain, Parvin Kumar

4. In vitro Cytotoxicity of 17-Oxo-5-androsten-3Î˛-yl esters against Liver, Neuroblastoma and Colon Cancer Cell Lines Neelima Dhingra

5. Medicinal Chemistry of Nanoparticles for Cancer Theranostics Sandip Zine, Sarita Kunchikorve, Pooja Dubey

Research & Reviews: A Journal of Drug Design & Discovery ISSN: 2349-9036(online) Volume 3, Issue 3 www.stmjournals.com

QSAR Studies on Schiff Bases of Pyrrole-2-Carboxaldehyde for Antimicrobial Activity Ashwani Kumar1,*, Pardeep Kumar1, Parvin Kumar2 1

Department of Pharmaceutical Sciences, Guru Jambheshwar University of Science and Technology, Hisar, Haryana, India 2 Department of Chemistry, Kurukshetra University, Kurukshetra, Haryana, India

Abstract Pyrrole and Schiff bases are therapeutically significant organic moieties. QSAR (Quantitative structure-activity relationship) studies of thirteen pyrrole-2-carboxyaldehyde Schiff bases have been described for antimicrobial activity against S. epidermidis, E. coli and S. aureus. Described 2D QSAR models are statistically significant models with good fitting ability and robustness. The Q2 value is more than 0.5 for all discussed models which confirms the internal predictive power of the derived QSAR equations. Molecular weight, autocorrelation descriptors and burden modified eigenvalues descriptors were important in explanation of antimicrobial activity trends. Keywords: Schiff bases, antimicrobial, QSAR, descriptors

INTRODUCTION The importance of compounds with heterocyclic nucleus is increasing due to their significant therapeutic actions. Among them, five membered heterocycles containing at least one nitrogen atom have attained special attention of researchers. Pyrrole moiety is present in many compounds possessing various types of activities like antimicrobial [1], antidiabetic [2], anti-inflammatory [3], and anticancer [4]. Some examples of marketed drugs containing pyrrole nucleus are tallimustine, BM 212, atrovastatin, pyrrolomycin B, pyoluteorin and pyrrolnitrin [1]. Schiff bases prepared from heterocyclic moieties possess many pharmacological activities e.g. anticholinesterase [5â&#x20AC;&#x201C;7], antiinflammatory [8], anti-HIV [9], antimicrobial [10], anticonvulsant [11], antifungal [12], antibacterial [13], and antitumor [14]. Preparation of Schiff bases is very easy and these are used as intermediates for synthesis of many important organic molecules [10]. QSAR (Quantitative structure-activity relationship) study is an effective technique to explore the relationship amid pharmacological activity and structural features of the compounds. QSAR tool makes the drug

discovery process economic and faster by reducing the cost and time involved. Therefore, developing a QSAR model for biologically active chemicals is an important step for further discovery of novel drugs. 2D QSAR methods are easy to apply and their interpretation is also simple [15]. Inspired by the above facts, we describe herein the QSAR studies for antimicrobial activity of Schiff bases derived from pyrrole-2-carboxyaldehyde reported in literature [10].

QSAR STUDIES Data A dataset of thirteen Schiff bases derived from pyrrole-2-carboxyaldehyde was used for QSAR studies [10]. Structure of Schiff Bases The (2D) structures of the molecules were made using Marvin Sketch (5.10) [16] and optimized as per the reported procedure [15]. Generation of Descriptors For developing a QSAR model, the molecules were represented by molecular properties and these were calculated using PaDEL Descriptor 2.12 program [17]. The constant or near constant parameters were not used. Also, the

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Research & Reviews: A Journal of Drug Design & Discovery ISSN: 2349-9036(online) Volume 3, Issue 3 www.stmjournals.com

Semiempirical Modeling and Docking Studies of Pyrrole-2-Carboxaldehyde Schiff Bases Ashwani Kumar1,*, Pardeep Kumar1, Parvin Kumar2 1

Department of Pharmaceutical Sciences, Guru Jambheshwar University of Science and Technology, Hisar, Haryana, India 2 Department of Chemistry, Kurukshetra University, Kurukshetra, Haryana, India

Abstract Docking stimulation of antimicrobial compound SB7 against the active site of Mandelate racemase has been accomplished. This compound was engaged in various types of interactions with the binding site residues. Further, molecular modeling of all the target compounds was performed using MOPAC 2016 and various parameters were identified. SB1, SB2 and SB5 were found to be most stable compounds and had highest dipole moment. The compound SB8 came out to be most nucleophilic compound while SB10 was least electrophilic. Electrostatic potential surface of all the compounds has also been computed. Keywords: Schiff bases, antimicrobial, docking, MOPAC, PM7

INTRODUCTION Pyrrole-2-carboxyaldehye is a nitrogen containing five membered ring moiety possessing various types of biological activities like anti-inflammatory [1], antimalarial [2], antimicrobial [3], anticancer [4], anticonvulsant [5], antidiabetic [6], antioxidant [7], and anti-HIV [8]. Schiff bases are also known as imines (–N=CH–) or azomethine. These are synthesized by condensation of primary amine with aldehyde or ketone derivatives by removal of water molecule. Schiff bases are generally most widely used organic compounds by which we can form various types of derivatives like intermediates of various organic reactions, polymer stabilizer, pigments, dyes etc. They also exhibit broad spectrum of activities like- antibacterial [9], antifungal [9, 10], anticancer [11], anti-inflammatory [12], anticandida [13], analgesic [14], antiviral [15], anti TB [16], and anticholinesterase [17–19]. Molecular modeling is an excellent tool to study geometry, electrostatic potential, stability, reactivity and biological properties of chemical moieties. Semiemperical methods have been widely used for these types of studies due to their faster responses and accuracy. MOPAC is excellent software used

for performing studies [20].

molecular

modeling

Molecular docking is a part of molecular modeling used in structure based drug design. It involves anchoring of a ligand (usually small organic compounds, proteins or nucleic acid) into the active site or allosteric sites of the target molecule (protein, nucleic acid). This technique has resulted in discovery of various novel therapeutically active molecules [21]. Schiff bases of pyrrole-2-carboxyaldehyde showed good antimicrobial activity in the test done by us [9]. Molecular modeling and docking studies on these derivatives have not been reported till now. Therefore, in the present study we report molecular modeling studies of all the synthesized compounds and docking stimulation of the most active compound SB7.

MATERIALS AND METHODS The structures of the compounds were taken from the literature and are given in Figure 1 and Table 1 [9].

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Research & Reviews: A Journal of Drug Design & Discovery ISSN: 2349-9036(online) Volume 3, Issue 3 www.stmjournals.com

QSAR Studies of 3-(4-(3-(Substitutedphenyl) Acryloyl) Phenyl)-2-Substituted phenyl/Phenylthiazolidin-4-ones for Anticancer Activity Ashwani Kumar1, Ruchika Goyal1,*, Sunil Kumar1, Sandeep Jain1, Parvin Kumar2 1

Department of Pharmaceutical Sciences, Guru Jambheshwar University of Science and Technology, Hisar, Haryana, India 2 Department of Chemistry, Kurukshetra University, Kurukshetra, Haryana, India

Abstract Both, Chalcone and 4-thiazolidinone, are therapeutically significant organic moieties with anticancer activities. QSAR (Quantitative structure–activity relationship) studies of ten synthesized chalcone-thiazolidinone hybrids have been described for anticancer activity against three cancer cell lines: A-549 (Human lung adenocarcinoma), U-87 MG (Human glioblastoma cancer cells) and COLO-205 (Human colon cancer cells). The developed linear QSAR models have significant statistical quality showing good fitting ability and robustness. The Q2 and R2 values of all the described models were more than 0.5 which corroborated the internal predictive ability of the resultant QSAR equations. Wlambda3.mass, SC-3, FNSA-3, BCUTp-1l, Wlambda1.unity descriptors were imperative in elucidation of anticancer activity trends. Keywords: Chalcone-thiazolidinone hybrids, anticancer activity, cell lines, QSAR

Cancer is the main cause of death in economically developed countries and the second leading cause of death in developing countries. The global burden of cancer continues to increase largely because of the aging and growth of the world population along with an increasing adoption of cancercausing behaviors, particularly smoking, in economically developing countries [1].

and potent activity of chalcones has established it as one of the most therapeutically vital scaffold [6]. Some researchers have synthesized thiazolidinones and chalcones with a variety of biological activities [7]. Therefore, looking at the importance of these two moieties, we accommodated the chalcones with 4thiazolidinone nucleus in our previous work [8].

Heterocyclic compounds containing sulphur and nitrogen, especially thiazolidinones, have been widely explored for their applications in the field of medicine. The 4-thiazolidinone nucleus forms the heart of numerous biologically active chemical compounds. Some of the representatives of this heterocyclic systems exhibit: antitumor, antiinflammatory, antibacterial, analgesic and antihyperglycaemic activity [2–4]. Chalcone is an aromatic ketone, generally derivative of phenyl styryl ketone. These are abundant in plants and are considered to be precursors of flavonoids and isoflavonoids [5]. The broad

Quantitative Structure Activity Relationship (QSAR) technique has been effectively used for screening of the potential drugs. This approach is used to study the relationship between the activity and structure of the compounds in a mathematical way. This technique uses calculated or experimental molecular descriptors of the compounds as independent variables along with the biological activity as dependent variable. Multidimensional QSAR techniques have been reported in the literature [9–11]. Considering these facts, we describe herein, the linear QSAR studies of 3-(4-(3

INTRODUCTION

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Research & Reviews: A Journal of Drug Design & Discovery ISSN: 2349-9036(online) Volume 3, Issue 3 www.stmjournals.com

In vitro Cytotoxicity of 17-Oxo-5-androsten-3β-yl esters against Liver, Neuroblastoma and Colon Cancer Cell Lines Neelima Dhingra* Department of Pharmaceutical Chemistry, University Institute of Pharmaceutical Sciences, Panjab University, Chandigarh, Panjab, India Abstract A tumor is abnormal growth of body tissue and steroidal derivatives represent a distinct class of antineoplastic agents. Positioning of the oxo group on the parental steroid skeleton has significant effect on the antineoplastic activity profile of the compounds. Recent work from our laboratory has also demonstrated the effectiveness of 17-oxo-5-androsten-3β-yl ester derivatives as potential antiproliferative agents and 5-alpha reductase inhibitors. The current study was undertaken to investigate the cytotoxicity using sulforhodamine B dye (SRB ) assay of the synthesized derivative against six more human cancer cell lines at the 1X 10-5 m (single dose). Keywords: Cytotoxicity, Human cancer cell lines, Steroids, Sulphorodamine B6

INTRODUCTION Neoplasm is described by abnormal increase in the number of cells, which may result not only from increased cell proliferation but also from decreased level in programmed cell death (apoptosis) [1]. Cells die in response to development signals, and the process is characterized by number of biochemical changes. Any influence between the physiological process of cell proliferation and cell death may lead to change in organ size with the subsequent development of abnormalities in particular organ [2]. So it is reasonable to assume that cytotoxic agents act by killing the cells or by preventing the cell proliferation, thus are useful for the treatment of disease that involve abnormal or uncontrolled cell proliferation.

synthesized and reported cyano-progesterone (1), methylene homologue derivatives (2a-2d) and 16-substituted progesterone derivatives (3) as potent cytotoxics and five alpha reductase inhibitors [3–5]. Studies have revealed that the location of the heteroatom or change in the position of any group on the parent steroid skeleton affects the cytotoxicity profile of the compounds, as exemplified by the synthesis of D homo progesterone (4) (Figure 1) [6]. Recent work from our laboratory described the synthesis of esters of 17-oxo-5androsten 3β-ol and their evaluation as antiproliferative agents and 5-alpha reductase inhibitors [7]. This group of steroids has displayed significant antiproliferative activity as compared to reference drug finasteride, against human

The steroid system, selected by the evolutionary process to perform some of the most fundamental biological functions, has not only inspired the biochemists and endocrinologists, but has also become the basis of the most phenomenal developments in medicinal chemistry. Naturally occurring steroids have been modified at different positions to get active molecule which show less or few undesirable side-effect. Number of investigators have

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Research & Reviews: A Journal of Drug Design & Discovery ISSN: 2349-9036(online) Volume 3, Issue 3 www.stmjournals.com

Medicinal Chemistry of Nanoparticles for Cancer Theranostics Sandip Zine*, Sarita Kunchikorve, Pooja Dubey Pharmaceutical Chemistry, Vivekanand Education Society's College of Pharmacy, Chembur, Mumbai, Maharashtra, India Abstract Cancer is a disease in which cells growth is uncontrollable and conventional treatment have a few side effects, for example, nonspecific delivery, unable to enter the center of tumor and absence of solubility. Nanoparticles could directly target disease cells specifically and increased medication localization in tumor cells giving exact cellular uptake. The theranostic nanomedicine can accomplish systemic flow, avoid host resistances and deliver the medication and diagnostic agents at the target site to analyze and treat the tumor at cellular and molecular level; in short it is a combination of therapeutic and diagnostic agent. Gold nanoparticles, quantum dots are used as nanotheranostics. These agents act by passive and active targeting on cancerous cells. Synthesis of nanotheranostic is also discussed. Keywords: Cancer, Nanotheranostics, Quantum dots, Gold nanoparticle

INTRODUCTION Cancer is a disease in which abnormal cells divide without control and have capability to invade other tissues. Cancer is caused by changes to genes which control the way our cell function, specifically how they grow and divide. Cancer cells are formed due to changes in DNA. Cells experience uncontrolled growth when there are mutations to DNA and therefore, alterations to the genes involved in cell division. There are four types of genes involved in cell division process: oncogenes instructs cells when to divide, tumor suppressor genes instructs cells when not to divide, suicide genes control apoptosis and

make cells to kill itself if something goes wrong and DNA repair genes tell a cell to repair damaged DNA. Carcinogenes are substances that are directly responsible for damaging DNA, promoting or aiding cancer. Tobacco, asbestos, arsenic, radiations such as x-rays, gamma, sun and compounds involved in car exhaust fumes these are the examples of carcinogenes. When our bodies are exposed to carcinogenes, free radicals are formed which try to steal electrons from other molecules present in the body. These free radicals damages cells and therefore, affect their ability to function normally.

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