ArgusLab Software Research Articles

New Antimicrobial Nitro Heteroaryl-1,3,4-Thiadiazole Derivatives Containing Piperazinyl Benzonitrile Moiety: Synthesis and in silico Study

According to the antimicrobial activity of 1,3,4-thiadiazole compounds, a new series of derivatives was synthesized from the reaction of 5-nitro heteroaryl-1,3,4-thiadiazole with piperazinyl benzonitrile. The structure of the compounds was confirmed using Fourier transform infrared spectroscopy (FT-IR), proton nuclear magnetic resonance (1HNMR), and mass spectral data. The antimicrobial activities of the synthetic compounds against bacterial strains (Staphylococcus aureus and Escherichia coli) and fungal strains (Candida albicans and Saccharomyces Cerevisiae) showed compound E as the best antibacterial compound. After that, the molecular docking of the compounds with Escherichia coli dihydroorotase (PDB ID: 2EG7) and Klebsiella pneumoniae (PDB ID: 4OR7) was studied using ArgusLab software, which showed low binding energies [Formula: see text][Formula: see text]Kcal/mol and [Formula: see text][Formula: see text]Kcal/mol, respectively. Finally, the prediction of their drug-likeness by the assessment of some physical and chemical properties such as hydrogen bond donor/acceptor properties, water solubility, lipophilicity and acute oral toxicity acknowledged their drug-like properties.

Synthesis, crystallographic investigation, DFT studies and Hirshfeld surface analysis of novel bromo hydrazine derivative: (E)-2-(2-bromo-4,5-dimethoxybenzilidene)-1-(4,5-dimethoxy-2-methylphenyl)-1-hydroxyhydrazine

A novel bromo hydrazine derivative: (E)-2-(2-bromo-4,5-dimethoxybenzilidene)-1-(4,5-dimethoxy-2-methylphenyl)-1-hydroxyhydrazine is synthesized and characterized by different relevant techniques. The Optical bonding conformed using 1H NMR spectroscopic and Uv-vis studies. The crystallographic data confirmed that the bromo hydrazine derivative crystalizes in monoclinic space group P21/n and consists of bromo dimethoxy phenyl ring and methyl dimethoxy phenyl ring interlinked to each other via hydrazide moiety. The molecular geometry, HOMO-LUMO (frontier molecular orbital) energies, Molecular electrostatic potential (MEP), MPA (Mulliken population analysis), NBO (natural bond orbital), hypercharge polarizability of the title compound has been explored using Density Functional Theory (DFT) calculation via B3LYP method with LAV2P** basis set. Moreover, to visualize the intermolecular interactions and their distribution over the crystal structure, Hirshfeld surfaces and 3D energy framework analyses have been investigated using Crystal Explorer 17.5. In the absence of conventional forces, the weak but collective contribution of C-H…O/N/Br interactions along with direction specific π…π, C-H…π interaction having highest contribution from dispersion energy responsible for molecular stability. Lipophilicity index (log P value) represents significant biological activity of the molecule, correlates well with the contribution of C-H…π interaction. The probable binding modes between title molecule with different active sites of S. aureus (PDB code: 4ALI), E. coli (PDB code: 1QG6), colon cancer (PDB code: 2hq6), lung cancer (PDB code: 1x2j) and 1BNA (DNA) receptors are investigated by molecular docking studies using ArgusLab software.

Frankincense essential oil extraction and lead compound analysis into cancer cells using molecular docking

Oil was extracted from Frankincense (Boswellia Sacra) by the soxhlet extraction method and various bioactive compounds were identified using gas chromatography (GC).These compounds can be developed as active pharmacophores.The present study involves the extraction and identification of bioactive compounds and their in-vitro study on the interaction of these compounds to target proteins. Frankincense oil collected from Boswelia Sacra species was subjected to Soxhlet extraction using Hexane solvent and essential oil (EO) was separated using vacuum distillation. Chemical profiling of essential oil was done using GC-MS. Various biological databases like PubChem, Protein Data Bank and software like Argus Lab, Rasmol were used to retrieve and analyze the structural and molecular interactions of bioactive compounds from Frankincense oil with receptor proteins. The target protein structure was retrieved from Protein data bank ligand structures that were downloaded from Pubchem, which was visualized using Rasmol Software. Protein-ligand interaction was studied using Argus Lab software by docking simulations and various docking poses were analyzed.The energy values of docking conformations were analyzed for obtaining the best docking pose & score.

MICROWAVE ASSISTED SYNTHESIS OF TETRAHYDROPYRMIDINE AND IN SILICO SCREENING OF ANTIDIABETIC DRUG

Objective: To detect the microwave-assisted synthesis of Tetrahydropyrimidine derivative and its molecular docking studies for Diabetes.
 Methods: The Bignelli condensation method was used for Tetrahydropyrimidine derivative synthesis. The docking studies made in Argus Lab software.
 Results: The Tetrahydropyrimidine is synthesized using the microwave. The Tetrahydropyrimidine derivative is found to be attack the insulin receptor, as it the tendency of binding with insulin receptor showed in Argus lab. Further, the good binding site of Tetrahydropyrimidine derivative with insulin receptor was predicted.
 Conclusion: From the research work, The Tetrahydropyrimidine derivative shows its affinity to bind with the insulin receptor. The binding value is averagely 7 which indicates it can attraction with the receptor, so it can control Diabetic mellitus by altering insulin secretion in blood plasma.

Structural Elucidation, 3D Molecular Modeling and Antibacterial Activity of Ni (II), Co (II), Cu (II) and Mn (II) Complexes Containing Salophen Ligand

The salophen ligand and its complexes of Ni(II), Co(II), Cu(II), and Mn(II) are explored in terms of synthesis, conductivity; magnetic measurements, elemental analysis, FT-IR; electronic spectra, and antibacterial activities. The 3D molecular modeling structures of the ligand and its metal complexes are obtained by using Argus lab software. The experimental data shows that the ligand is tetradentate and bonded to the metal ion via N2O2 donor atoms. Antibacterial activity of the synthesized compounds are checked against the microbes Bacillus cereus and Escherichia coli. The metal complexes exhibit antibacterial activity higher than that of the free ligand. This works contributes to the science of Schiff base compounds, in addition to stimulating the synthesis of new ligands and its complexes for the future advancement of coordination chemistry.

MOLECULAR DOCKING OF ANTITRYPANOSOMAL INHIBITORS FROM EUCALYPTUS TERETICORNIS FOR SLEEPING SICKNESS

Objectives: This study aims to investigate the antitrypanosomal inhibitors of Eucalyptus tereticornis for sleeping sickness through molecular docking and studies on Absorption distribution metabolism excursion and toxicology (ADMET).
 Methods: In silico molecular docking in ArgusLab software and ADMET analysis in AdmetSAR software was performed for the antitrypanosomal inhibitors of E. tereticornis for sleeping sickness.
 Results: Interactions were studied for the ten proteins responsible for sleeping sickness with the 50 antitrypanosomal inhibitors of E. tereticornis. Docking was performed to see the interaction and the best binding energy of compounds with the proteins involved in sleeping sickness. The docking scores were highest for betulonic acid with −15.66 kcal/mol followed by euglobal with −12.24 kcal/mol, B-pinene with −10.313 kcal/mol, A-pinene with −10.3418 kcal/mol, and the least docking score for P-cymene with −10.6045 kcal/mol. Docking results showed that only betulonic acid and euglobal showed that hydrogen bond interaction was as b-pinene, a-pinene, and p-cymene yielded no hydrogen bond interactions so we will be taking the former docking results for further studies. The best docking result was shown by betulonic acid with trypanothione reductase giving binding energy of −15.66 kcal/mol with hydrogen bond interaction of 2.9, so this result was taken for further analysis.
 Conclusion: The results of the compound extracted from E. tereticornis will become physiological relevant only when (i) the pure compounds of this plant is available in large quantities; (ii) the Eucalyptus is biochemically stabilized to avoid degradation and enhance absorption in the gastrointestinal tract; and (iii) special delivery methods for this drug to reach the areas of treatment. In this work, the efficacy of E. tereticornis to act against trypanosomal protein was initiated and thus further research in this process would help us to take full advantage of the remedial effects of the compounds extracted from this plant.

Synthesis, characterization and anti-fungal potential evaluation of 1, 4 thiazine derivatives by Mannich bases

Plan: The present research work is aimed to synthesize newer, less toxic and more effective Mannich bases of 1, 4 thiazine derivatives and further compare their antifungal activities. Preface: Microbial infections are becoming the most important issue for global health and economy. Among these fungal infections are the major problem these days. The morbidity and mortality of invasive fungal infections are unacceptably high. It is an urgent need for the development of new antifungal agents to treat these life-threatening invasive infections. Methodology: Mannich base was synthesized by using o-amino thiophenol with maleic anhydride. Further, four derivatives of Mannich bases were synthesized from 3-oxo-3, 4-dihydro-2H-1, 4-benzothiazin-2-yl) acetic acid with sulpha drugs, ethanol, and formaldehyde. Then synthesized Mannich bases were docked against Dihydrofolate reductase complexed with NADPH and 6- methyl-5- [3-methyl-3-(3,4,5-trimethoxyphenyl) but-1-yn-1-yl]pyrimidine-2,4-diamine (UCP115A)using Argus Lab software. On this basis, we selected 3QLS as a biological target for docking study of synthesized compound. Outcome: The structures of the synthesized compounds were confirmed by UV, IR and Mass Spectroscopic studies. All the newly synthesized derivatives were screened for antifungal activity against Candida albicans NCIM 3100 and Aspergillus niger NCIM 596 by agar diffusion method (Kirby- Bauer method) using fluconazole (10µg/disc) as the standard and dimethyl sulphoxide as the vehicle. The docking results indicate the Mannich bases of 1, 4-thiazines (ligand binding energy varies from -8.9046kcal/mol to -12,0457kcal/mol) shows considerable antifungal activity against Candida albicans. Out of the four derivatives, E4 (Sulfamethoxazole substituted 1, 4- thiazine) possess the best ligand pose energy (-12.0414 kcal/mol) and two hydrogen bond. Among these synthesized compounds, compound E4([4({[4-(N-(5-methyl-3-isoxazolyl) amino sulfonyl) phenyl] amino} methyl)-3-oxo-3,4-dihydro-2H1,4-benzothiazin-2yl] acetic acid) showed highest antifungal activity due to the presence of 1,4- thiazine with sulfamethoxazole substitution.

Molecular geometry optimization of Acidifiers and Acidulants in bioactive phytochemicals present in Ethanol leaf extract of Chromolaena odorata and Costus afer sterm

Molecular geometry optimization of Acidifiers and Acidulants in bioactive phytochemicals present in Ethanol leaf extract of Chromolaena odorata and costus afer stem was studied. The active phytochemicals, hexadecanoic acid ethyl ester, from the ethanol leaf extract of C. odorata and 10,12-nonacosadiynoic acid from stem of C. afer were studied using ArgusLab 4.0.1 software. Minimization was performed with semi-empirical Austin Model 1 (AM1) parameterization. The minimum potential energy was calculated by using geometry convergence function in ArgusLab software. Surfaces were created to visualize the highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) and electrostatic potential mapped on electron density surface. The minimum potential energy was calculated for drug receptor interaction through the geometry convergence map. The geometry optimized energy for hexadecanoic acid ethyl ester and 10,12-nonacosadiynoic acid were -106.5332069610 and -157.470270 au respectively. These were the best feasible position for hexadecanoic acid ethyl ester and 10,12-nonacosadiynoic acid to act as acidifier and acidulant.

Virtual Screening and Analysis of Bioactive Compounds of Momordica charantia against Diabetes using Computational Approaches

Diabetes is one of the most serious metabolic disorders across the world which affects all age groups. World Health Organization (WHO) ranked the top diabetic countries in which India was ranked among the top three which diagnosed 62 million people. So there is an urgent need for the discovery of novel natural anti-diabetic drugs without any side effects. On analyzing the anti-diabetic plants, Momordica charantia exhibited better pharmacological properties and its bioactive compounds, which was found to possess good anti-diabetic activity were selected through literature for in silico studies. There were 51 bioactive compounds found in Momordica charantia, out of which only 13 compounds were carried out for the next step of analysis whose molecular properties satisfies to be a new lead for drug molecules. Further literature studies on diabetes showed that the enzyme glucokinase involved in the metabolic pathway for the production of energy were mostly responsible for causing diabetes in humans. For docking analysis, Arguslab software was used for screening the binding affinity between the inhibitors and target protein. The result of docking analysis revealed that compound nerolidol from Momordica charantia exhibited best binding interaction with diabetic protein. The nerolidol compound predicted from this research could be carried for in vivo analysis in future for the designing of novel potential drugs in the treatment of diabetes.

In silico Molecular Docking studies to investigate interactions of natural Camptothecin molecule with diabetic enzymes

The third leading cause of death in the world is Diabetes. Diabetes comes under a group of metabolic disorders in which the patients possess high blood glucose level. Camptothecin is an alkaloid compound with better antioxidant activity and in china it was used as traditional drugs to cure many diseases. The early researches on camptothecin revealed that it possess better anticancer and antitumor activity when compared with current available synthetic drugs. In silico drug designing and docking studies pave a way for better understanding of inhibitory activity of the compound over the respective target proteins. Molecular docking is one of the most powerful tools for predicting and analyzing the binding interactions between receptors and small molecules at the atomic level. In the current study, an in silico binding interaction of the compound camptothecin with three important diabetic targets like Glucokinase, insulin receptor and PPAR gamma were analyzed using Arguslab. ArgusLab software is used for molecular docking, to study the interactions between small compounds and its proteins. The compound camptothecin was first tested for its drug likeliness, bioactive properties and the results predicted that the compound passed the test for being an oral drug. The docking study revealed that camptothecin showed best binding affinity towards all the three proteins. Among the three proteins, PPAR gamma protein exhibited the lowest binding energy, followed by Glucokinase and insulin receptor with the binding energy of >-8.5 kcal/mol. Thus, Camptothecin compound could be considered as a better lead molecule in the development and discovery of new anti-diabetic drugs.

Computer-Aided Molecular Design of a Histone Deacetylase (HDAC) Inhibitor, N-Hydroxy-N-Phenyloctanediamide (Vorinostat)

Vorinostat, (N-hydroxy-N-phenyloctanediamide) is in a class of medications called histone deacetylase (HDAC) inhibitors. It is a good chemotherapeutic agent for treating cutaneous T-cell lymphoma (CTCL, a type of cancer) in patients whose disease has not improved, has gotten worse, or has come back after taking other medications. Conformational analysis and geometry optimization of vorinostat was performed according to the Hartree-Fock (HF) calculation method by ArgusLab 4.0.1 software. Molecular mechanics calculations were based on specific interactions within the molecule. These interactions included stretching or compressing of bond beyond their equilibrium lengths and angles, torsional effects of twisting about single bonds, the Vander Waals attractions or repulsions of atoms that came close together, and the electrostatic interactions between partial charges in vorinostat due to polar bonds. The steric energy for vorinostat was calculated to be 0.030859 a.u. (19.364457 kcal/mol). It was concluded that the lowest energy and most stable conformation of vorinostat was 19.36445736 kcal/mol). The most energetically favourable conformation of vorinostat was found to have a heat of formation of 115441.244100 kcal/mol. The self-consistent field (SCF) energy was calculated by geometry convergence function using RHF/AM1 method in ArgusLab software. The most feasible position for vorinostat to act as histone deacetylase (HDAC) inhibitor was found to be-116.682947 au (−73219.720900 kcal/mol).

Synthesis, characterization and thermogravimetric analysis of Co(II), Ni(II), Cu(II) and Zn(II) complexes supported by ONNO tetradentate Schiff base ligand derived from hydrazino benzoxazine

A new series of Co(II), Ni(II), Cu(II) and Zn(II) metal complexes of a novel ligand 3-(2-(1-(2,4-DihydroxyPhenyl)ethylidene)hydrazinyl)-2H-benzo[b][1,4]oxazin-2-one, (DPE-HBO) were prepared and characterized. Microwave synthesis of the ligand was also carried out which gave a high increase in its yield within very short time. 3D molecular modeling structure of the ligand is obtained by using ArgusLab software. The nature of bonding and the stereochemistry of the complexes have been deduced from elemental analysis, thermal, infrared, electronic spectra, magnetic moments and conductivity measurements. ESR spectrum of Cu(II) complex is studied. All the complexes show subnormal magnetic moments. ONNO donor atoms participate in coordination with Cu(II) and Zn(II) complexes exhibiting octahedral geometry. Co(II) and Ni(II) complexes behave differently with ONNO donor atoms showing two types of geometries i.e., octahedral and square planar within the same complex.

Quantum Chemical Studies of Anti-Prostatic Carcinoma DrugN-[4-cyano3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[(4methylphenyl)sulfonyl] Propanamide (bicalutamide)

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[(4-methylphenyl)sulfonyl]propanamide (bicalutamide) is an oral medication that is used for treating cancer of the prostate. It belongs to a class of drugs called anti-androgens. Quantum chemical studies of bicalutamide were based on Arguslab software. The steric energy was evaluated in terms of potential energy as a sum of energies associated with bonded interactions (bond length, bond angle and dihedral angle) as well as non-bonded interactions (van der Waals and electrostatic). Surfaces were created to visualize excited state properties such as highest occupied molecular orbital's, lowest unoccupied molecular orbital's and electrostatic potential (ESP) mapped density. The steric energy for bicalutamide was calculated to be 0.963933 a.u. (604.877867 kcal/mol). The most energetically favourable conformation of bicalutamide was found to have a heat of formation of 7696.375900 kcal/mol. The self-consistent field (SCF) energy was calculated by geometry convergence function using RHF/PM3 method in ArgusLab software. The most feasible position for bicalutamide to block androgen receptors on the cells of tissues was found to be-189.888176 au (−119156.737100 Kcal/mole).

Conformational analysis and excited-state properties of a highly potent and totally selective aromatase inhibitor, 4, 4′-(1H-1, 2, 4-triazol-1-ylmethanediyl) dibenzo nitrile (letrozole)

4, 4′-(1H-1, 2, 4-triazol-1-ylmethanediyl)dibenzonitrile (letrozole) is a highly potent and totally selective aromatase inhibitor used in treatment of early breast cancer in women who have experienced menopause (end of monthly menstrual periods) and who have had other treatments, such as radiation or surgery to remove the tumor. Conformational analysis studies of letrozole were based on Arguslab software. The molecular mechanics potential energy function wer evaluated in terms of energies associated with bonded interactions (bond length, bond angle and dihedral angle) as well as non-bonded interactions (Vander Waals and electrostatic). Surfaces were created to visualize excited state properties such as highest occupied molecular orbital's, lowest unoccupied molecular orbital's and electrostatic potential (ESP) mapped density. The steric energy for letrozole was calculated to be 0.116739 a.u. (73.255075 kcal/mol). The most energetically favourable conformation of letrozole was found to have a heat of formation of 1208.5864 kcal/mol. The self-consistent field (SCF) energy was calculated by geometry convergence function using RHF/AM1 method with a net charge of-1 and valence electron of 94, in ArgusLab software. The most feasible position for letrozole to act as a highly potent and totally selective aromatase inhibitor was found to be-116.271466 au (−72961.512600 kcal/mol)

In Silico Geometry Optimization, Excited-State Properties of (2E)-N-Hydroxy-3-[3-(Phenylsulfamoyl) Phenyl] prop-2-Enamide (Belinostat) and its Molecular Docking Studies with Ebola Virus Glycoprotein

The histone deacetylase inhibitor (2E)-N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]prop-2-enamide (belinostat) is a drug designed for the treatment of hematological malignancies and solid tumors. Geometry optimization of (2E)-N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]prop-2-enamide (belinostat) using Argus lab software was performed. Molecular mechanics calculations were based on specific interactions within the molecule. These interactions included stretching or compressing of bond beyond their equilibrium lengths and angles. The excited states of belinostat were created. The final self-consistent field (SCF) energy was found to be be 126.3659168682 au (−79295.8815 kcal/mol). This is the average interaction between a given belinostat particle and other belinostat particles of a quantum-mechanical system consisting of many particles. The most energetically favourable conformation of belinostat was found to have a heat of formation of 581.1137 kcal/mol via PM3 (NDDO) RHF SCF Type. The steric energy calculated for belinostat was 0.64665673 a.u.(405.78359283 kcal/mol). Molecular docking result revealed the binding free energy. The global binding energy value-28.87 Kcal/mole was ranked first because it had the least energy. The most feasible position for belinostat to inhibit ebola virus glycoprotein was predicted to be-28.87 kcal/mol.

Conformation Analysis and Self-Consistent Field Energy of Immune Response Modifier, 1-(2-methylpropyl)-1H-imidazo[4, 5]quinolin-4-amine (Imiquimod)

1-(2-methylpropyl)-1H-imidazo[4, 5]quinolin-4-amine (imiquimod) is an immune response modifier and is used to treat genital warts, superficial basal cell carcinoma, and actinic keratosis. Conformational analysis and geometry optimization of imiquimiod was performed according to the Hartree-Fock (HF) calculation method by Argus Lab 4.0.1 software. Molecular mechanics calculations were based on specific interactions within the molecule. These interactions included stretching or compressing of bond beyond their equilibrium lengths and angles, torsional effects of twisting about single bonds, the Van der Waals attractions or repulsions of atoms that came close together, and the electrostatic interactions between partial charges in imiquimod due to polar bonds. The steric energy for imiquimiod was calculated to be 59.09 kcal/mol. It was concluded that the lowest energy and most stable conformation of imiquimiod was 59.09 kcal/mol. The most energetically favourable conformation of imiquimiod was found to have a heat of formation of 908.38 kcal/mol. The self-consistent field (SCF) energy was calculated by geometry convergence function using Argus Lab software. The most feasible position for the drug to interact with the receptor was found to be-95.99 au (−60240.26 kcal/mol).

Synthesis, Characterization,in vivoAntimalarial Studies and Geometry Optimization of Lumefantrine/Artemether Mixed Ligand Complexes

Fe(III). Zn(II), Cu(II), Cd(II), Ni(II) and Co(II) complexes of Artemether/Lumefantrine were synthesized. The yield, colour, melting point and solubility of the complexes and antimalarial drug were determined. The complexes were stable, non hygroscopic solids with high melting points. The electronic spectra showed that all the complexes and antimalarial drug absorbed in ultraviolet region because of the presence of C=Cchromophore and ligand to metal charge transfer (LMCT). The infrared spectra of the complexes showed evidence of coordination through the lone pair electrons of nitrogen atom (C-N) stretch in Lumefantrine, lone pair of electrons of oxygen atom (R-O-R) stretch and S=O functional group. In most of he complexes, Artemether behave as a tridentate ligand while Lumefantrine behave as a monodentate ligand. From the in vivo antimalarial studies, it was evident that the addition of the metal to the mixed ligand did not impede/hinder the therapeutic value of the mixed ligand. Thus, it was deduced that Ni-artemether/lumefantrine and Cu-artemether/lumefantrine complexes were more effective than artermether-lumefantrine alone against strains of Plasmodium Berghei. Geometry optimization of artemether/lumefantrine complexes were performed using ArgusLab 4.0.1 software. The minimum potential energy was calculated by geometry convergence function using ArgusLab software. The most feasible position for the complexes to inhibit angiogenesis and modulate host immune function was found to be in the range 591.5027 -727.0168 Kcal/mol.

Molecular Mechanics Geometry Optimization and Excited-State properties of Cardioprotective Drug 4, 4′-(2S)-Propane-1, 2Diyldipiperazine-2, 6-Dione (Dexrazoxane)

Dexrazoxane (4, 4′-(2S)-propane-1, 2-diyldipiperazine-2, 6-dione) a cyclic derivative of edetic acid, is a sitespecific cardioprotective agent that effectively protects against anthracycline-induced cardiac toxicity. Geometry optimization was performed using Arguslab software. The atomic coordinates, bond length, bond angles, dihedral angles, Muliken atomic charges, ZDO atomic charges and final steric energy evaluation of dexrazoxane were calculated. The highest occupied molecular orbitals, lowest unoccupied molecular orbital, electron clouds, and electrostatic potential mapped density surfaces were created. Heat of Formation of dexrazoxane was 622.179600 kcal/mol. The steric energy calculated for dexrazoxane was 0.026350 a.u. (16.535264 kcal/mol). SCF energy was found to be-129.162975 au (−81051.064000 kcal/mol) as calculated by RHF/AM1 method, performed by Argusl ab 4.0.1 suite. The SCF energy represents the most feasible energy where dexrazoxane would bind to the receptor for effective protection against anthracycline-induced cardiac toxicity.

Quantum Chemical Studies of Anti-Cancer Chemotherapy Drug 4-Amino1-[(2R, 3R, 4S, 5S)-3, 4, 5-Trihydroxytetrahydrofuran-2-yl]-1, 3, 5-Triazin2(1H)-one (Azacitidine)

4-amino-1-[(2R, 3R, 4S, 5S)-3, 4, 5-trihydroxytetrahydrofuran-2-yl]-1, 3, 5-triazin-2(1H)-one (azacitidine) is an anticancer chemotherapy drug mainly used in the treatment of myelodysplastic syndrome (MDS). Azacitidine is a chemical analogue of the cytosine, a nucleoside found in DNA and RNA. Conformational analysis and geometry optimization of azacitidine was performed according to the Hartree-Fock (HF) calculation method by Argus Lab 4.0.1 software. Molecular mechanics calculations were based on specific interactions within the molecule. These interactions included stretching or compressing of bond beyond their equilibrium lengths and angles, torsional effects of twisting about single bonds, the Vander Waals attractions or repulsions of atoms that came close together, and the electrostatic interactions between partial charges azacitidine due to polar bonds. Surface created to visualize ground state properties as well as excited state properties such as orbital, electron densities, electrostatic potential (ESP) spin densities. The generated grid data were used to make molecular orbital surface, visualized the molecular orbital, electrostatic potential map and electron density surface. The steric energy for azacitidine was calculated to be 0.12162642 a.u.(76.32179805 kcal/mol). It was concluded that the lowest energy and most stable conformation of azacitidine was 0.12162642 a.u.(76.32179805 kcal/mol) The most energetically favourable conformation of azacitidine was found to have a heat of formation of 157.6452 kcal/mol. The self-consistent field (SCF) energy was calculated by geometry convergence function using RHF/PM3 method in ArgusLab software. The most feasible position for azacitidine to induce antineoplastic activity in the receptor was found to be-110.6126839099 au (−69410.5697 kcal/mol)

Synthesis, Molecular Docking and Antiamnesic Activity of Selected 2- Naphthyloxy Derivatives

The present paper describes the design and synthesis of a series of some 2-naphthyloxy derivatives with their antiamnesic activity using mice as the animal model and piracetam as the reference drug. All the synthesized compounds were characterized by spectroscopic techniques and were screened for their efficacy as cognition enhancers by elevated plus maze test and acetylcholinestrase inhibitory assay. Molecular modeling and docking studies of the selected compounds into the crystal structure of acetylcholinestrase complexed with functional ligand succinylcholine using GRAMM software was performed in order to predict the affinity and orientation of the synthesized derivatives at the active site. The binding energy of ligands was calculated using ArgusLab software. The docking score and hydrogen bonds formed with surrounding amino acids show the good agreement with predicted binding affinities obtained by molecular docking studies, as verified by acetylcholinestrase activity.