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The Complementarity Effect for Cdc25 Phosphatase Inhibitors

Author(s): Wassila Soufi | Meriem Merad | Faïza Boukli | Saïd Ghalem
Molecular Modeling of Chemicals Products Inhibitors of Growth Struvite Crystal

Author(s): Mohamed Beghalia | Hocine Allali | Saïd. Ghalem | Aïssa. Belouatek | Abdelhamid Sari
Molecular docking study on the potency of glycosaminoglycans (GaGs) as co-activators of fibroblasts proliferation and differentiation

Author(s): Andrei Neamtu | Monica Neamtu | Tudor Petreus | Ana-Maria Oprea | Ostin Mungiu
In vitro and In silico studies on inhibitory effects of curcumin on multi drug resistance associated protein (MRP1) in retinoblastoma cells

Author(s): Seethalakshmi Sreenivasan | Sathyabaarathi Ravichandran | Umashankar Vetrivel* | Subramanian Krishnakumar
Molecular Modeling Study of Chiral Separation and Recognition Mechanism of β-Adrenergic Antagonists by Capillary Electrophoresis

Author(s): Wuhong Li | Changhai Liu | Guangguo Tan | Xinrong Zhang | Zhenyu Zhu | Yifeng Chai
MOLECULAR DOCKING: A REVIEW

Author(s): Bachwani Mukesh | Kumar Rakesh
Structural Modeling and Biochemical Characterization of Recombinant KPN_02809, a Zinc-Dependent Metalloprotease from Klebsiella pneumoniae MGH 78578

Author(s): Mun Teng Wong | Sy Bing Choi | Chee Sian Kuan | Siang Ling Chua | Chiat Han Chang | Yahaya Mohd Normi | Wei Cun See Too | Habibah A. Wahab | Ling Ling Few
Molecular docking studies towards exploring active sites for antiviral compound against RdRP protein of Crimean-Congo hemorrhagic fever virus

Author(s): Sitansu Kumar Verma | Ajay Kumar* | Ashish Deep Gupta | Shivam Pratap Singh Yadav
Inhibition of Aldose Activity by Essential Phytochemicals of Cymbopogon citratus (DC.) Stapf

Author(s): P .Vyshali | K.J.Thara Saraswati | Rajeshwari Sanakal | B.B.Kaliwal
Homology modeling, active site prediction, and targeting the anti hypertension activity through molecular docking on endothelin – B receptor domain

Author(s): Daddam Jayasimha Rayalu | Chandrabose Selvaraj | Nagapatla Udaya Kumar | Sanjeev Kumar Singh | Ramakrishan Ganeshan | Panthangi Seshapani
In silico modeling of ligand molecule for non structural 3 (NS3) protein target of flaviviruses

Author(s): Shefali Agnihotri | Ranjana Narula | Kaishiv Joshi | Sandeep Rana | Maneet Singh
Metabolic pathway analysis and molecular docking analysis for identification of putative drug targets in Toxoplasma gondii: novel approach

Author(s): Budhayash Gautam1 | Gurmit Singh | Gulshan Wadhwa | Rohit Farmer | Satendra Singh | Atul Kumar Singh | Prashant Ankur Jain | Pramod Kumar Yadav
Pyrrolo[3,2-d]pyrimidine Derivatives as Type II Kinase Insert Domain Receptor (KDR) Inhibitors: CoMFA and CoMSIA Studies

Author(s): Xiao-Yun Wu | Wen-Hua Chen | Shu-Guang Wu | Yuan-Xin Tian | Jia-Jie Zhang
Synthesis, Characterization, X-ray Crystallography, Acetyl Cholinesterase Inhibition and Antioxidant Activities of Some Novel Ketone Derivatives of Gallic Hydrazide-Derived Schiff Bases

Author(s): Nura Suleiman Gwaram | Hapipah Mohd Ali | Mahmood Ameen Abdulla | Michael J. C. Buckle | Sri Devi Sukumaran | Lip Yong Chung | Rozana Othman | Abeer A. Alhadi | Wageeh A. Yehye | A. Hamid A. Hadi | Pouya Hassandarvish | Hamid Khaledi | Siddig Ibrahim Abdelwahab
Molecular modelling, docking and interaction studies of human-plasmogen and salmonella-enolase with enolase inhibitors

Author(s): Digvijay Singh Chauhan | Sharat Chandra | Arun Gupta | Tiratha Raj Singh
Exploring MIA-QSARs for farnesyltransferase inhibitory effect of antimalarial compounds refined by docking simulations

Author(s): Elaine F. F. da Cunha | Teodorico C. Ramalho | Matheus P. Freitas | Omar Deeb | Sherin Alfalah
Astragalin from Cassia alata Induces DNA Adducts in Vitro and Repairable DNA Damage in the Yeast Saccharomyces cerevisiae

Author(s): Samuel Saito | Givaldo Silva | Regineide Xavier Santos | Grace Gosmann | Cristina Pungartnik | Martin Brendel
Antimicrobial Activity and Molecular Docking Studies of Some Novel Tetrazolo Diazepine Derivatives

Author(s): Helen P. Kavitha1*, Samiappan Sathish kumar1 and Ramachandran Balajee2
Dynamic Structure-Based Pharmacophore Model Development: A New and Effective Addition in the Histone Deacetylase 8 (HDAC8) Inhibitor Discovery

Author(s): Sundarapandian Thangapandian | Shalini John | Yuno Lee | Songmi Kim | Keun Woo Lee
SYNTHESIS, DOCKING STUDIES AND ANTIOXIDANT ACTIVITY OF 1, 3-BENZODIOXOLE-5-CARBOXYL AMINO ACIDS AND DIPEPTIDES

Author(s): M. Himaja | Kumari Vandana | Anand Ranjitha | M.V. Ramana | Karigar Asif
3D QSAR Pharmacophore Modeling, in Silico Screening, and Density Functional Theory (DFT) Approaches for Identification of Human Chymase Inhibitors

Author(s): Mahreen Arooj | Sundarapandian Thangapandian | Shalini John | Swan Hwang | Jong Keun Park | Keun Woo Lee
Ionic Channels as Targets for Drug Design: A Review on Computational Methods

Author(s): Gregorio Fernández-Ballester | Asia Fernández-Carvajal | José Manuel González-Ros | Antonio Ferrer-Montiel
Medicinal Plants Database and Three Dimensional Structure of the Chemical Compounds from Medicinal Plants in Indonesia

Author(s): Arry Yanuar | Abdul Mun'im | Akma Bertha Aprima Lagho | Rezi Riadhi Syahdi | Marjuqi Rahmat | Heru Suhartanto
Structural Requirements of N-Substituted Spiropiperidine Analogues as Agonists of Nociceptin/Orphanin FQ Receptor

Author(s): Pingping Bao | Xiaole Zhang | Hong Ren | Yan Li | Zulin Mu | Shuwei Zhang | Guohui Li | Ling Yang
Scoring Function Based on Weighted Residue Network

Author(s): Xiong Jiao | Shan Chang
Combined Pharmacophore Modeling, Docking, and 3D-QSAR Studies of PLK1 Inhibitors

Author(s): Shuai Lu | Hai-Chun Liu | Ya-Dong Chen | Hao-Liang Yuan | Shan-Liang Sun | Yi-Ping Gao | Pei Yang | Liang Zhang | Tao Lu
Binary and Ternary Complexes of Arteether β-CD - Characterization, Molecular Modeling and in Vivo Studies

Author(s): Renu Chadha | Sushma Gupta | Natasha Pathak | Geeta Shukla | D.V.S. Jain | Raghuvir R S Pissurlenkar | Evans C Coutinho
Mode of interaction of calcium oxalate crystal with human phosphate cytidylyltransferase 1: a novel inhibitor purified from human renal stone matrix

Author(s): Priyadarshini Pathak | Pradeep Kumar Naik | Dipankar Sengupta | Shrawan Kumar Singh | Chanderdeep Tandon
A study of new antimalarial artemisinins through molecular modeling and multivariate analysis

Author(s): Ferreira João E.V. | Figueiredo Antonio F. | Barbosa Jardel P. | Cristino Maria G.G. | Macedo Williams J.C. | Silva Osmarina P.P. | Malheiros Bruno V. | Serra Raymony T.A. | Ciriaco-Pinheiro Jose
Molecular docking of glucosamine-6-phosphate synthase in Rhizopus oryzae

Author(s): Kamalika Banerjee | Utkarsh Gupta | Sanjay Gupta | Gulshan Wadhwa | Reema Gabrani | Sanjeev Kumar Sharma | Chakresh Kumar Jain
Study of the role of

Author(s): Marco Tutone | Antonino Lauria | Anna Maria Almerico
AKAP12 and AKAP5 form higher-order hetero-oligomers

Author(s): Gao Shujuan | Wang Hsien-yu | Malbon Craig
Updated genome assembly and annotation of Paenibacillus larvae, the agent of American foulbrood disease of honey bees

Author(s): Chan Queenie | Cornman R Scott | Birol Inanc | Liao Nancy | Chan Simon | Docking T Roderick | Jackman Shaun | Taylor Greg | Jones Steven | de Graaf Dirk | Evans Jay | Foster Leonard
Prediction of protein-binding areas by small-world residue networks and application to docking

Author(s): Pons Carles | Glaser Fabian | Fernandez-Recio Juan
Bioinformatics in crosslinking chemistry of collagen with selective cross linkers

Author(s): Swamy Radhakrishnan | Gnanamani A | Shanmugasamy Sangeetha | Gopal Ramesh | Mandal Asit
Rigid Molecule Docking: FPGA Reconfiguration for Alternative Force Laws

Author(s): VanCourt Tom | Gu Yongfeng | Mundada Vikas | Herbordt Martin
In Silico Identification of Structure Requirement for Novel Thiazole and Oxazole Derivatives as Potent Fructose 1,6-Bisphosphatase Inhibitors

Author(s): Ming Hao | Xiaole Zhang | Hong Ren | Yan Li | Shuwei Zhang | Fang Luo | Mingjuan Ji | Guohui Li | Ling Yang
DOCKING STUDIES ON NOVEL HUMAN CARBONIC ANHYDRASE II

Author(s): M. Vinoth | G. Jhansi Rani | P. Anitha
Synthesis, Characterization, Acetylcholinesterase Inhibition, Molecular Modeling and Antioxidant Activities of Some Novel Schiff Bases Derived from 1-(2-Ketoiminoethyl)piperazines

Author(s): Saleh M. Salga | Hapipah M. Ali | Mahmood A. Abdullah | Siddig I. Abdelwahab | Lam Kok Wai | Michael J. C. Buckle | Sri Devi Sukumaran | A. Hamid A. Hadi
Molecular interaction of fenvalarate with actin

Author(s): Prashantha Karunakar1 | Venkatappa Krishnamurthy1 | Chamarahalli Ramakrishnaiyer Girija2* | Venkatarangaiah Krishna3, | Dindare Eswarappa Vasundhara4, | Noor Shahina Begum4, | Akheel Ahmed Syed5
"Flexible Ligand Docking Studies of Matrix Metalloproteinase Inhibitors Using Lamarckian Genetic Algorithm "

Author(s): lOrkideh Ghorban Dadrass | Armin Madadkar Sobhani | Abbas Shafiee | Massoud Mahmoudian
Structural Determinants of CX-4945 Derivatives as Protein Kinase CK2 Inhibitors: A Computational Study

Author(s): Hongbo Liu | Xia Wang | Jian Wang | Jinghui Wang | Yan Li | Ling Yang | Guohui Li
Molecular docking approach to locate the potent anti-leishmanial agent

Author(s): Deepak Kumar Jha, Likun Panda ,Sarika Rana, Devyani Samantarrai, Anand Anbarasu*
In-silico docking studies on anticancerous polyphenolic phytocompounds targeting the BH3 domain of Bcl-xL receptor in apoptotic pathway

Author(s): Daisy Pitchai*, Rajalakshmi Manikkam, Suveena Sukumaran,SaiPriya Kandhasamy, Vijayalakshmi Periyasamy
Active compound from the leaves of vitex negundo L. shows anti-inflammatory activity with evidence of inhibition for secretory phospholipase A2 through molecular docking

Author(s): Thangaraj Vinuchakkaravarthy * | Kaliya Perumal Kumaravel | Samuthirapandian Ravichandran | Devadasan Velmurugan *
Studies on Synthesis and Structure-Activity Relationship (SAR) of Derivatives of a New Natural Product from Marine Fungi as Inhibitors of Influenza Virus Neuraminidase

Author(s): Jing Li | Dingmei Zhang | Xun Zhu | Zhenjian He | Shu Liu | Mengfeng Li | Jiyan Pang | Yongcheng Lin
Prediction of the interaction of HIV-I Integrase and Raltegravir through molecular modeling approach

Author(s): Marudamuthu Balakrishnan1*, Thangaraj Sindhu2, Sundarraj Rajamanikandan2
Molecular docking of azole drugs and their analogs on CYP121 of Mycobacterium tuberculosis

Author(s): Jagadish Chandrabose Sundaramurthi | Swetha Kumar | Kannayan Silambuchelvi | Luke Elizabeth Hanna*
Binding of activated isoniazid with acetyl-CoA carboxylase from Mycobacterium tuberculosis

Author(s): Ameeruddin Nusrath Unissa* | Nagamiah Selvakumar | Subramanian Sudha | Sameer Hassan
Screening of medicinal plant compounds against NS5B polymerase of hepatitis C virus (HCV) using molecular docking studies

Author(s): P. Srinivasan*, A. Sudha, A. Shahul Hameed, S. Prasanth Kumar and M. Karthikeyan,
Modeling the ligand specific m- and d-opioid receptor conformations

Author(s): MILAN SENĆANSKI | MILOVAN D. IVANOVIĆ | SONJA VUČKOVIĆ | LJILJANA DOŠEN-MIĆOVIĆ
Molecular modeling and chemometric study of anticancer derivatives of artemisinin

Author(s): JARDEL P. BARBOSA | JOÃO E. V. FERREIRA | ANTONIO F. FIGUEIREDO | RUTH C. O. ALMEIDA | OSMARINA P. P. SILVA | JOSÉ R. C. CARVALHO | MARIA DA G. G. CRISTINO | JOSE CIRÍACO-PINHEIRO | JOSÉ L. F. VIEIRA | RAYMONY T. A. SERRA
Probing Structural Features and Binding Mode of 3-Arylpyrimidin-2,4-diones within Housefly γ-Aminobutyric Acid (GABA) Receptor

Author(s): Qinfan Li | Lihui Zhang | Zhi Ma | Xiangya Kong | Fangfang Wang | Hong Zhang | Yonghua Wang
Schiff Bases of Indoline-2,3-dione: Potential Novel Inhibitors of Mycobacterium Tuberculosis (Mtb) DNA Gyrase

Author(s): Tarek Aboul-Fadl | Hatem A. Abdel-Aziz | Mohammed K. Abdel-Hamid | Tilal Elsaman | Jane Thanassi | Michael J. Pucci
New inhibitors of VEGFR-2 targeting the extracellular domain dimerization process

Author(s): Mohammad Amine ElGamacy | Raed Ahmed Shalaby | Ahmad Tawfik Elkodsh | Amr Fawzy Kamel | Mohamed Saad Abdullah Elsayed* | Dalal Abd El Rahman Abou-El-Ella
Homology modeling of human serum paraoxonase1 and its molecular interaction studies with aspirin and cefazolin

Author(s): Mohammed Salman | Elizabeth A Frank | Chandramouli Malleda | Narayanavari A Suneel | Insaf A Qureshi | Cletus JM D’Souza*
New vanillin semicarbazones as dual PPAR a /g agonists: design, structural biology and molecular docking studies

Author(s): N. Venkateshan*1, V. Ravichandiran1, K. Anandarajagopal2, D. Selvakumar3, V. Lavakumar1
Molecular modeling of human neutral sphingomyelinase provides insight into its molecular interactions

Author(s): Dinesh | Angshumala Goswami | Panneer Selvam Suresh | Muthuvel Suresh Kumar* | Chinnasamy Thirunavukkarasu | Oliver H Weiergräber


Author(s): S. Yoon
Combined 3D-QSAR and Docking Modelling Study on Indolocarbazole Series Compounds as Tie-2 Inhibitors

Author(s): Yuanxin Tian | Jian Xu | Zhonghuang Li | Zhengguang Zhu | Jiajie Zhang | Shuguang Wu
3D-QSAR Study of Combretastatin A-4 Analogs Based on Molecular Docking

Author(s): Yinghua Jin | Ping Qi | Zhiwei Wang | Qirong Shen | Jian Wang | Weige Zhang | Hongrui Song
Molecular Docking studies of Bitter melon compounds against BRCA1 protein

Author(s): Karthikeyan Muthusamy*1, Palani Kirubakaran1, Kh Dhanachandra Singh1, Selvaraman Nagamani1, Subramanian Sindhu1
Exploring NMR ensembles of calcium binding proteins: Perspectives to design inhibitors of protein-protein interactions

Author(s): Isvoran Adriana | Badel Anne | Craescu Constantin | Miron Simona | Miteva Maria
Inhibition of Hepatitis C Virus 3a genotype entry through Glanthus Nivalis Agglutinin

Author(s): Ashfaq Usman | Masoud Muhammad | Khaliq Saba | Nawaz Zafar | Riazuddin Sheikh
A web server for predicting inhibitors against bacterial target GlmU protein

Author(s): Singla Deepak | Anurag Meenakshi | Dash Debasis | Raghava Gajendra
Peptide binding prediction for the human class II MHC allele HLA-DP2: a molecular docking approach

Author(s): Patronov Atanas | Dimitrov Ivan | Flower Darren | Doytchinova Irini
Selection of herbal therapeutics against deltatoxin mediated Clostridial infections

Author(s): Sinosh Skariyachan | Arpitha Badarinath Mahajanakatti | Narasimha Sharma | Murugan Sevanan
In silico studies on marine actinomycetes as potential inhibitors for Glioblastoma multiforme

Author(s): Palani Kirubakaran | Roopa Kothapalli | Kh. Dhanachandra Singh | Selvaraman Nagamani | Subramanian Arjunan | Karthikeyan Muthusamy
Flavonoids lower Alzheimer's Aß production via an NFkB dependent mechanism

Author(s): Daniel Paris | Venkat Mathura | Ghania Ait-Ghezala | David Beaulieu-Abdelahad | Nikunj Patel | Corbin Bachmeier | Michael Mullan
Docking Studies and α-Substitution Effects on the Anti-Inflammatory Activity of β-Hydroxy-β-arylpropanoic Acids

Author(s): Jelena S. Savić | Sanda P. Dilber | Bojan D. Marković | Marina T. Milenković | Sote M. Vladimirov | Ivan O. Juranić
Molecular modelling of urease accessory interaction proteins of Helicobacter Pylori J 99 and predicting an interruption in interaction by Vigna radiata Defensins

Author(s): Manivannan Paramasivan | Ganesan Sankaran | Naveenkumar Sethuraman | Daniel Selvakumar Devadoss | Sathiamoorthi Thangavelu | Muralitharan Gangatharan
Structural insights into the binding of MMP9 inhibitors

Author(s): Arpit Tandon | Siddharth Sinha
Insights from molecular modeling and dynamics simulation of pathogen resistance (R) protein from brinjal

Author(s): Dipty Shrivastava | Vikrant Nain | Shakti Sahi | Anju Verma | Prakash Chand Sharma | Priyanka Sharma | Polumetla Ananda Kumar
Sequence analysis and homology modeling of laccase from Pycnoporus cinnabarinus

Author(s): Rohan J Meshram | A J Gavhane | T S Bansode | A K Gupta | S K Sohni | A U Maskar | M A Patidar | R B Gaikar | T R Pandey | S N Jangle
Virtual screening and pharmacophore studies for ftase inhibitors using Indian plant anticancer compounds database

Author(s): Abdul Hafeez Khan | Dinesh Kumar | Alok Prakash | Anil Kumar Rawat | Rajeev Srivastava | Shipra Srivastava
A ClpP protein model as tuberculosis target for screening marine compounds

Author(s): Abhilasha Tiwari | Smita Gupta | Shipra Srivastava | Rajeev Srivastava | Anil Kumar Rawat
Isolation, characterization and structural studies of amorpha – 4, 11-diene synthase (ADS3963) from Arte a L. misia annu

Author(s): Pravej Alam | Usha Kiran2 | M. Mobeen Ahmad | Kamaluddin3 | Mather Ali Khan4 | Shalu Jhanwar M. Z. Abdin
Modeling of pyruvate decarboxylases from ethanol producing bacteria

Author(s): Anjala Shrestha | Srisuda Dhamwichukorn | Ekachai Jenwitheesuk
Virtual screening of AmpC/β-lactamase as target for antimicrobial resistance in Pseudomonas aeruginosa

Author(s): Rohit Farmer | Budhayash Gautam | Satendra Singh | Pramod Kumar Yadav | Prashant Ankur Jain
Inhibitory Effect and Possible Mechanism of Action of Patchouli Alcohol against Influenza A (H2N2) Virus

Author(s): Huaxing Wu | Beili Li | Xue Wang | Mingyuan Jin | Guonian Wang
Model based design of inhibitors for c-jun

Author(s): Pallavi Chauhan 1 | Madhvi Shakya
Insight to pyrazinamide resistance in Mycobacterium tuberculosis by molecular docking

Author(s): A. Nusrath Unissa | N. Selvakumar | Sameer Hassan
A molecular model for diacylglycerol acyltransferase from Mortierella ramanniana var. angulispora

Author(s): Sanjay Mishra | Surya Prakash Dwivedi | Neeraja Dwivedi | Ajay Kumar | Anil Rawat | Yasushi Kamisaka
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