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SAR and QSAR in Environmental Research Volume 30, 2019 - Issue 3
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Articles

Molecular modelling studies on adamantane-based Ebola virus GP-1 inhibitors using docking, pharmacophore and 3D-QSAR

S.N. MaliDepartment of Pharmaceutical Sciences and Technology, Institute of Chemical Technology, Mumbai, IndiaORCID Iconhttp://orcid.org/0000-0003-1995-136XView further author information
ORCID Icon &
H.K. ChaudhariDepartment of Pharmaceutical Sciences and Technology, Institute of Chemical Technology, Mumbai, IndiaCorrespondence[email protected]
ORCID Iconhttp://orcid.org/0000-0001-6866-9147View further author information
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Pages 161-180 | Received 08 Dec 2018, Published online: 20 Feb 2019

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Muthumanickam Sankar, Langeswaran K, Sangavi Jeyachandran & Boomi Pandi. (2021) Screening of inhibitors as potential remedial against Ebolavirus infection: pharmacophore-based approach. Journal of Biomolecular Structure and Dynamics 39:2, pages 395-408.
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Virendra R. Mishra, Chaitannya W. Ghanavatkar, Suraj N. Mali, Hemchandra K. Chaudhari & Nagaiyan Sekar. (2020) Schiff base clubbed benzothiazole: synthesis, potent antimicrobial and MCF-7 anticancer activity, DNA cleavage and computational study. Journal of Biomolecular Structure and Dynamics 38:6, pages 1772-1785.
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Articles from other publishers (23)

Vijay J. Desale, Suraj N. Mali, Bapu R. Thorat, Ramesh S. Yamgar, Swapnali V. Dharanguttikar, Vyankatesh R. Dharanguttikar, Samir Chtita, Mozaniel Oliveira & Jorddy Neves Cruz. (2023) Synthesis, Characterization, ‘ADMET-SAR’ Prediction, DPPH Assay, and Anti-Mycobacterium Study of 4-[(substituted benzyl) amino]benzo hydrazides and its Hydrazones as the Acyl-CoA Carboxylase, AccD5 Inhibitors. Current Computer-Aided Drug Design 19:4, pages 300-312.
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Olakunle Bamikole Afolabi, Oluwaseun Ruth Olasehinde, Damilola Grace Olanipon, Samson Olatunde Mabayoje, Olufemi Michael Familua, Kikelomo Folake Jaiyesimi, Esther Kemi Agboola, Tolulope Olajumoke Idowu, Olabisi Tajudeen Obafemi, Oyindamola Adeniyi Olaoye & Omotade Ibidun Oloyede. (2023) Antioxidant evaluation and computational prediction of prospective drug-like compounds from polyphenolic-rich extract of Hibiscus cannabinus L. seed as antidiabetic and neuroprotective targets: assessment through in vitro and in silico studies. BMC Complementary Medicine and Therapies 23:1.
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Igor José dos Santos Nascimento, Paulo Fernando da Silva Santos-Júnior, João Xavier de Araújo-Júnior & Edeildo Ferreira da Silva-Júnior. (2022) Strategies in Medicinal Chemistry to Discover New Hit Compounds against Ebola Virus: Challenges and Perspectives in Drug Discovery. Mini-Reviews in Medicinal Chemistry 22:22, pages 2896-2924.
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Suraj N. Mali, Anima Pandey, Richie R. Bhandare & Afzal B. Shaik. (2022) Identification of hydantoin based Decaprenylphosphoryl-β-d-Ribose Oxidase (DprE1) inhibitors as antimycobacterial agents using computational tools. Scientific Reports 12:1.
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Suraj N. Mali & Anima Pandey. (2021) Balanced QSAR and Molecular Modeling to Identify Structural Requirements of Imidazopyridine Analogues as Anti-infective Agents Against Trypanosomiases. Journal of Computational Biophysics and Chemistry 21:01, pages 83-114.
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Bapu R. Thorat, Suraj N. Mali, Rahul R. Wagh & Ramesh S. Yamgar. (2022) Synthesis, Molecular docking, Antioxidant, Anti-TB, and Potent MCF-7 Anticancer Studies of Novel Aryl-carbohydrazide Analogues. Current Computer-Aided Drug Design 18:4, pages 247-257.
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Bhagwat S. Jadhav, Vipul P. Purohit, Ramesh S. Yamgar, Rajesh S. Kenny, Suraj N. Mali, Hemchandra K. Chaudhari & Mustapha C. Mandewale. (2021) Synthesis and In-silico Identification of New Bioactive 1,3,4-oxadiazole Tagged 2,3-dihydroimidazo[1,2-a]pyridine Derivatives. Current Bioactive Compounds 17:4, pages 318-330.
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S. Ghosh, Suraj N. Mali, D.N. Bhowmick & Amit P. Pratap. (2021) Neem oil as natural pesticide: Pseudo ternary diagram and computational study. Journal of the Indian Chemical Society 98:7, pages 100088.
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Suraj N. Mali & Anima Pandey. (2021) Multiple QSAR and molecular modelling for identification of potent human adenovirus inhibitors. Journal of the Indian Chemical Society 98:6, pages 100082.
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Sant Kumar Verma, Niraj Kumar & Suresh Thareja. (2021) Gaussian field-based comparative 3D QSAR modelling for the identification of favourable pharmacophoric features of chromene derivatives as selective inhibitors of ALR2 over ALR1. Structural Chemistry 32:3, pages 1289-1298.
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Suraj N. Mali & Anima Pandey. (2021) Molecular Modeling Studies on 2,4-Disubstituted Imidazopyridines as Anti-Malarials: Atom-Based 3D-QSAR, Molecular Docking, Virtual Screening, In-Silico ADMET and Theoretical Analysis. Journal of Computational Biophysics and Chemistry 20:03, pages 267-282.
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Bapu R. Thorat, Suraj N. Mali, Deepa Rani & Ramesh S. Yamgar. (2021) Synthesis, In silico and In vitro Analysis of Hydrazones as Potential Antituberculosis Agents. Current Computer-Aided Drug Design 17:2, pages 294-306.
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Bapu R. Thorat, Ankita Gurav, Bharat Dalvi, Ashwini Sawant, Vikas Lokhande & Suraj N. Mali. (2021) Green Synthesis of Substituted Dihydropyrimidin-2(1H)-one by Using Zinc Chloride /Acetic Acid Catalytic System. Current Chinese Chemistry 1:1, pages 30-46.
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Atul R. Chopade, Rahul P. Pol, Pramod A. Patil, Vyankatesh R. Dharanguttikar, Nilofar S. Naikwade, Remeth J. Dias & Suraj N. Mali. (2021) An Insight Into the Anxiolytic Effects of Lignans (Phyllanthin and Hypophyllanthin) and Tannin (Corilagin) Rich Extracts of Phyllanthus amarus : An In-Silico and In-vivo approaches. Combinatorial Chemistry & High Throughput Screening 24:3, pages 415-422.
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Tamanna Anwar, Pawan Kumar & Asad U. Khan. 2021. Molecular Docking for Computer-Aided Drug Design. Molecular Docking for Computer-Aided Drug Design 1 30 .
Vijay J. Desale, Suraj N. Mali, Hemchandra K. Chaudhari, Maya C. Mali, Bapu R. Thorat & Ramesh S. Yamgar. (2020) Synthesis and Anti-mycobacterium Study on Halo-substituted 2-aryl oxyacetohydrazones. Current Computer-Aided Drug Design 16:5, pages 618-628.
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Devidas G. Anuse, Bapu R. Thorat, Sudhir Sawant, Ramesh S. Yamgar, Hemchandra K. Chaudhari & Suraj N. Mali. (2020) Synthesis, SAR, Molecular Docking and Anti-Microbial Study of Substituted N-bromoamido-2-aminobenzothiazoles. Current Computer-Aided Drug Design 16:5, pages 530-540.
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Bhagwat S. Jadhav, Ramesh S. Yamgar, Rajesh S. Kenny, Suraj N. Mali, Hemchandra K. Chaudhari & Mustapha C. Mandewale. (2020) Synthesis, In silico and Biological Studies of Thiazolyl-2h-chromen-2-one Derivatives as Potent Antitubercular Agents. Current Computer-Aided Drug Design 16:5, pages 511-522.
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Atul R. Chopade, Pramod A. Patil & Suraj N. Mali. (2020) Pharmacological Aspects of Phyllanthus fraternus Standardized Extract (Rich in Lignans and Tannins) as a Pain Modulator. The Open Pain Journal 13:1, pages 22-34.
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Marcel L. Almeida, Douglas C.F. Viana, Valécia C.M. da Costa, Flaviana A. dos Santos, Michelly C. Pereira, Maira G.R. Pitta, Moacyr J.B. de Melo Rêgo, Ivan R. Pitta & Marina G.R. Pitta. (2020) Synthesis, Antitumor Activity and Molecular Docking Studies on Seven Novel Thiazacridine Derivatives. Combinatorial Chemistry & High Throughput Screening 23:5, pages 359-368.
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Premchand B. Shelke, Suraj N. Mali, Hemchandra K. Chaudhari & Amit P. Pratap. (2019) Chitosan hydrochloride mediated efficient, green catalysis for the synthesis of perimidine derivatives. Journal of Heterocyclic Chemistry 56:11, pages 3048-3054.
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Valmik P. Jejurkar, Suraj N. Mali, Rajpratap Kshatriya, Hemchandra K. Chaudhari & Satyajit Saha. (2019) Synthesis, Antimicrobial Screening and In Silico Appraisal of Iminocarbazole Derivatives. ChemistrySelect 4:32, pages 9470-9475.
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Suraj S. Kapale, Suraj N. Mali & Hemchandra K. Chaudhari. (2019) Molecular modelling studies for 4-oxo-1,4-dihydroquinoline-3-carboxamide derivatives as anticancer agents. Medicine in Drug Discovery 2, pages 100008.
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