Regular ArticlesAssessing therapeutic potential of molecules: molecular property diagnostic suite for tuberculosis (MPDSTB)

Anamika Singh Gaur, Anshu Bhardwaj, Arun Sharma, Lijo John, M Ram Vivek, Neha Tripathi, Prasad V Bharatam, Rakesh Kumar, Sridhara Janardhan, Abhaysinh Mori, Anirban Banerji, Andrew M Lynn, Anmol J Hemrom, Anurag Passi, Aparna Singh, Asheesh Kumar, Charuvaka Muvva, Chinmai Madhuri, Chinmayee Choudhury, D Arun Kumar, Deepak Pandit, Deepak R. Bharti, Devesh Kumar, ER Azhagiya Singam, Gajendra PS Raghava, Hari Sailaja, Harish Jangra, Kaamini Raithatha, Karunakar Tanneeru, Kumardeep Chaudhary, M Karthikeyan, M Prasanthi, Nandan Kumar, N Yedukondalu, Neeraj K Rajput, P Sri Saranya, Pankaj Narang, Prasun Dutta, R Venkata Krishnan, Reetu Sharma, R Srinithi, Ruchi Mishra, S Hemasri, Sandeep Singh, Subramanian Venkatesan, Suresh Kumar, Uca Jaleel, Vijay Khedkar, Yogesh Joshi and G Narahari Sastry . . . . . . . .515–531

A web-based MPDSTB Galaxy tool is developed for assessing therapeutic potential of molecules. MPDSTB is categorized into Data Library, Data Processing and Data Analysis. It can be a potential enabler for scientists engaged in drug discovery in general and in anti-TB research in particular.

On the effect of external perturbation on amino acid salt bridge: a DFT study

Biswa Jyoti Dutta, Nabajit Sarmah and Pradip KR Bhattacharyya. . . . . . . . . . . . . . . . . . . . . . . . . . . . . .533–541

Salt-bridge formation between lysine and aspartic acid is effected by external perturbations like solvent and electric fi eld.

Interaction energies and structures of the Li+·(CO)n (n=1–3) complexes

Jamal N Dawoud . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .543–552

Lithium ion binds with carbon oxides and form three complexes of linear and trigonal planar geometries. These structures affect their sequential bond dissociation energies based on the strength of electrostatic energy contributions. These results match the experimental fi ndings.

Silver(I) and copper(II)-imidazolium carboxylates: Effi cient catalysts in Ullmann coupling reactions

Ganesan Prabusankar, Chatla Naga Babu, Gembali Raju and Natarajan Sampath . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .553–559

Ullmann coupling reactions mediated by Silver(I) and copper(II)-coordination polymers are reported.

Li C O

Linear Li+ CO

Li C OCO

Li+ (CO)2, A

Li+ (CO)3, D

Li

O

O

O

C

C

C

.

. .

Journal of Chemical Sciences[Formerly: Proceedings (Chemical Sciences)] Vol. 129, No. 5, May 2017

CONTENTS

4. File Format Conversion

5. Descriptor Calculation

9. Visualization

8. Screening

6. QSAR

7. Docking

Data Processing

Data Library

i

ii Contents

Synthesis and structural studies of half-sandwich Cp* rhodium and Cp* iridium complexes featuring mono, bi and tetradentate nitrogen and oxygen donor ligands

Narasinga Rao Palepu, Werner Kaminsky and Mohan Rao Kollipara. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .561–571

Half-sandwich Cp* rhodium and Cp* iridium complexes of Schiff base derivatives of picolinic hydrazine and 5-aminoquinoline were synthesized, characterized and their structures studied by single crystal X-ray analysis. Various binding modes of the complexes were unambiguously confi rmed.

Polyoxometalate-based 3D porous framework with inorganic molecular nanocage units

Shaobin Li, Zihao Li, Jingyu Zhang, Zhengnan Su, Shiying Qi, Shihong Guo and Xiaoguo Tan . . . . . . . . . . . . . . . . . . . . . . . . .573–578

A new polyoxometalate-based 3D porous inorganic nanocage framework has been synthesized. The electrochemical properties indicate that it has a good electrocatalytic activity towards the reduction of iodate.

Inclusion complexation of tetrabutylammonium iodide by cyclodextrins

Biswajit Datta, Aditi Roy and Mahendra Nath Roy . . . . . . . . .579–587

This work shows the construction of host-guest inclusion complex of an ionic solid, tetrabutyl ammonium iodide, into the hydrophobic cavity of a- and b-cyclodextrin. This study is based on the physicochemical parameters as well as spectroscopic data, which ascertain the effi ciency of inclusion among ionic solid-cyclodextrin systems.

Ammonia treated Mo/AC catalysts for CO hydrogenation with improved oxygenates selectivity

Sharif F Zaman, Nagaraju Pasupulety, Abdulrahim A Al-Zahrani, Muhammad A Daous, S S Al-Shahrani, Hitoshi Inokawa, Lachezar A Petrov and Hafedh Driss. . . . . . . . . . . . . . . . . . . . .589–599

A series of ammonia treated Mo/Activated Carbon (AC) catalysts were synthesized by wet impregnation method by nominal incorporation of 5, 10 and 15 wt% of molybdenum. These catalysts were tested for CO hydrogenation reaction at 250–325°C, 7 MPa and 12,000/h (GHSV) for the fi rst time. At 325°C, total oxygenate selectivity of 16.5% was observed on 10Mo-N/AC.

Studies on dehydrogenation of cyclohexanol to cyclohexanone over mesoporous SiO2 supported copper catalysts

B Sridevi, P Nagaiah, A H Padmasri, B David Raju and K S Rama Rao . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .601–608

Higher Cu-dispersion in 10%Cu/SBA-15 and 10%Cu/KIT-6 due to mesoporous nature of support is helpful in exhibiting higher cyclohexanol dehydrogenation ability than in 10%Cu/SiO2.

250 275 300 3250

10

20

30

40

50

60

70

80

90

%

Temperature C

Total HC selec Total oxygenates selec

C2 + HC selec C2 + oxygenates selec

Conversion

10Mo-N/AC

°

iii Contents

DNA interactions and biocidal activity of metal complexes of benzothiazole Schiff bases: synthesis, characterization and validation

Narendrula Vamsikrishna, Marri Pradeep Kumar, Gali Ramesh, Nirmala Ganji, Sreenu Daravath and Shivaraj. . . . . . . . . . . . . .609–622

Six mononuclear metal complexes of benzothiazole Schiff bases were synthe-sized and characterized. The DNA interaction studies showed that all the com-plexes bind with CT-DNA through an intercalative mode. Supercoiled pBR322 DNA was effectively cleaved by the complexes. All the metal complexes ex-hibited better antibacterial activity than the Schiff bases from which they were prepared.

Synthesis of novel bis-allyloxy and hydroxypropoxy derivatives of 4, 5-diaryl thiophene-2-carboxylic acid and their biological evaluation

T Shanmuganathan, M Venugopal, K Parthasarathy, N Dhatchanamoorthy, Y Arun and A A M Prince. . . . . . . . . . .623–636

A new series of bis-allyloxy and hydroxypropoxy substituted 4,5-diarylthiophene-2-carboxylic acid derivatives were synthesized, characterized, evaluated their in vitro anti-infl ammatory and anti-oxidant activity, and performed molecular docking study.

Employment of different spectroscopic tools for the investigation of chromium(VI) oxidation of acetaldehyde in aqueous micellar medium

Susanta Malik, Aniruddha Ghosh, Pintu Sar, Monohar Hossain Mondal, Kalachand Mahali and Bidyut Saha. . . . . . . . . . . . . . . . . . . . . .637–645

Chromium(VI) oxidation of acetaldehyde in aqueous micellar media has been carried out. Micellar catalysis by TX-100 in association with a ‘phen’ promoter increases the rate of the reaction almost 60 fold. The combination of TX-100 and ‘phen’ is the most suitable one for chromic acid oxidation of acetaldehyde to acetic acid in aqueous media.

Bis(pyrrole-benzimidazole) conjugates as novel colorimetric sensor for anions

Sanjeev Pran Mahanta and Pradeepta Kumar Panda . . . . . . . . .647–656

Novel bis(pyrrole-benzimidazole) (PYBI) conjugates where pyrrole units are connected to the C2 position of benzimidazole via its a-position were synthesized and their anion recognition behavior were evaluated. Anion selectivity and mode of interaction was found to depend on the nature of the substituent and the spacer between the two PYBI units.

Docking of 9 with COX-2

Contents

Cover picture: Web-portal for therapeutic diagnosis of molecules for Tuberculosis.For details, see the paper by Anamika Singh Gaur et al. (pp. 515–531)

Indexed in CURRENT CONTENTS ISSN 0974-3626

Edited and published by Prof. Amitabh Joshi for the Indian Academy of Sciences, Bangalore 560 080.Printed at Printek Printers, Bangalore 560 079.