Molecular diversity

Keyphrases

Publications

2024

Dilek Şeyma Kızılcan, Yahya Güzel, Burçin Türkmenoğlu
Clustering of atoms relative to vector space in the Z-matrix coordinate system and 'graphical fingerprint' analysis of 3D pharmacophore structure. Molecular diversity (2024)
Ahmed Elhadi, Dan Zhao, Noman Ali, Fusheng Sun, Shijun Zhong
Multi-method computational evaluation of the inhibitors against leucine-rich repeat kinase 2 G2019S mutant for Parkinson's disease. Molecular diversity (2024)
Nachiket Joshi, Rajasekhar Reddy Alavala
Sulfonamido, amido heterocyclic adducts of tetrazole derivatives as BACE1 inhibitors: in silico exploration. Molecular diversity (2024)
Arnab Bhattacharjee, Supratik Kar, Probir Kumar Ojha
First report on chemometrics-driven multilayered lead prioritization in addressing oxysterol-mediated overexpression of G protein-coupled receptor 183. Molecular diversity (2024)
Dhanushya Gopal, Rajesh Muthuraj, Rex Devasahayam Arokia Balaya, Saptami Kanekar, Iqrar Ahmed, Jaikanth Chandrasekaran
Computational discovery of novel FYN kinase inhibitors: a cheminformatics and machine learning-driven approach to targeted cancer and neurodegenerative therapy. Molecular diversity (2024)
Mahmoud Abd El Aleem A A El-Remaily, Moustafa O Aboelez, Hend A A Ezelarab, Heba Mohammed Refat M Selim, Enas A Taha, Shaaban K Mohamed, Ahmed M Soliman, Mohamed S Abdallah, Mariam A Fawy, Mohamed A Hassany, Nessar Ahmed, Azhaar T Alsaggaf, Mohamed A El Hamd, Moumen S Kamel
Guanidine dicycloamine-based analogs: green chemistry synthesis, biological investigation, and molecular docking studies as promising antibacterial and antiglycation leads. Molecular diversity (2024)
Hao Qian, Tao Guo, Jinyu Zhang, Yingkun Hu, Changzhao Wang, Keyin Yu, Wenjun Wu, Jiwen Zhang
Diversifying the benzenesulfonamide scaffold for potential V-ATPase inhibitors: synthesis and insecticidal activity evaluation. Molecular diversity (2024)
Madhu Kanchrana, Rama Krishna Gamidi, Jyothi Kumari, Dharmarajan Sriram, Srinivas Basavoju
Design, synthesis, anti-mycobacterial activity, molecular docking and ADME analysis of spiroquinoxaline-1,2,4-oxadiazoles via [3 + 2] cycloaddition reaction under ultrasound irradiation. Molecular diversity (2024)
Busra Ozturk Aydin, Derya Aktas Anil, Yeliz Demir, Mehmet Abdullah Alagoz
Organohalogen chalcones: design, synthesis, ADMET prediction, molecular dynamics study and inhibition effect on acetylcholinesterase and carbonic anhydrase. Molecular diversity (2024)
Lalmohan Maji, Sindhuja Sengupta, Gurubasavaraja Swamy Purawarga Matada, Ghanshyam Teli, Gourab Biswas, Pronoy Kanti Das, Manjunatha Panduranga Mudgal
Medicinal chemistry perspective of JAK inhibitors: synthesis, biological profile, selectivity, and structure activity relationship. Molecular diversity (2024)
Sunil Kumar, Iqra Ali, Faheem Abbas, Faiza Shafiq, Ashok Kumar Yadav, Manjunath D Ghate, Deepak Kumar
In-silico identification and exploration of small molecule coumarin-1,2,3-triazole hybrids as potential EGFR inhibitors for targeting lung cancer. Molecular diversity (2024)
Sandeep Sankaran, Rahul Dubey, Anish Gomatam, Rishikesh Chakor, Ashwini Kshirsagar, Sathiyanarayanan Lohidasan
Deciphering the multi-functional role of Indian propolis for the management of Alzheimer's disease by integrating LC-MS/MS, network pharmacology, molecular docking, and in-vitro studies. Molecular diversity (2024)
Rajaa Banat, Safa Daoud, Mutasem Omar Taha
Ligand-based pharmacophore modeling and machine learning for the discovery of potent aurora A kinase inhibitory leads of novel chemotypes. Molecular diversity (2024)
Ahmad Alzamami, Norah A Alturki, Kanwal Khan, Zarrin Basharat, Mutaib M Mashraqi
Screening inhibitors against the Ef-Tu of Fusobacterium nucleatum: a docking, ADMET and PBPK assessment study. Molecular diversity (2024)
Anchal Sharma, Nitish Kumar, Harmandeep Kaur Gulati, Rupali Rana, null Jyoti, Aanchal Khanna, null Muskan, Jatinder Vir Singh, Preet Mohinder Singh Bedi
Antidiabetic potential of thiazolidinedione derivatives with efficient design, molecular docking, structural activity relationship, and biological activity: an update review (2021-2023). Molecular diversity (2024)
Guozheng Zhou, Yan Li
Investigation of bacterial DNA gyrase Inhibitor classification models and structural requirements utilizing multiple machine learning methods. Molecular diversity (2024)
Ahmed Sabt, Haytham O Tawfik, Eman F Khaleel, Rehab Mustafa Badi, Hoda Atef Abdelsattar Ibrahim, Eslam B Elkaeed, Wagdy M Eldehna
An overview of recent advancements in small molecules suppression of oncogenic signaling of K-RAS: an updated review. Molecular diversity (2024)
Namrata Vadak, Maheshkumar R Borkar, Lokesh Kumar Bhatt
Deciphering neuroprotective mechanism of nitroxoline in cerebral ischemia: network pharmacology and molecular modeling-based investigations. Molecular diversity (2024)
Hannah L Hunt, Beatriz G Goncalves, Mary A Biggs, Mia I Rico, Molly E Murray, Charlotta G Lebedenko, Ipsita A Banerjee
Design and investigation of interactions of novel peptide conjugates of purine and pyrimidine derivatives with EGFR and its mutant T790M/L858R: an in silico and laboratory study. Molecular diversity (2024)
Sudeep D Ghate, Larina Pinto, Shivakiran Alva, Mahendra Gowdru Srinivasa, Rajani Kanth Vangala, Prashantha Naik, B C Revanasiddappa, R Shyama Prasad Rao
In silico identification of potential phytochemical inhibitors for mpox virus: molecular docking, MD simulation, and ADMET studies. Molecular diversity (2024)
Ashok R Yadav, Ashishkumar P Katariya, Anant B Kanagare, Pramod D Jawale Patil, Chandrakant K Tagad, Satish A Dake, Pratik A Nagwade, Satish U Deshmukh
Review on advancements of pyranopyrazole: synthetic routes and their medicinal applications. Molecular diversity (2024)
Mukul Dutta, Tooba Qamar, Unnati Kushavah, Mohammad Imran Siddiqi, Susanta Kar
Exploring host epigenetic enzymes as targeted therapies for visceral leishmaniasis: in silico design and in vitro efficacy of KDM6B and ASH1L inhibitors. Molecular diversity (2024)
Faheem Ahmed, Anupama Samantasinghar, Wajid Ali, Kyung Hyun Choi
Network-based drug repurposing identifies small molecule drugs as immune checkpoint inhibitors for endometrial cancer. Molecular diversity (2024)
Janki Panchal, Jignesh Prajapati, Milan Dabhi, Arunkumar C Patel, Sandip Patel, Rakesh M Rawal, Meenu Saraf, Dweipayan Goswami
Comprehensive computational investigation for ligand recognition and binding dynamics of SdiA: a degenerate LuxR -type receptor in Klebsiella pneumoniae. Molecular diversity (2024)
Luca Banfi, Chiara Lambruschini
100 years of isocyanide-based multicomponent reactions. Molecular diversity (2024)
Xue Sun, Qingyun Wu, Hong Bu, Yifeng Pei, Dezhong Guan, Shi Guo, Jinpei Zhou, Huibin Zhang
Design, synthesis and biological evaluation of MNK-PROTACs. Molecular diversity (2024)
Xiangru Zha, Rong Ji, Yang Li, Rong Cao, Songlin Zhou
Network pharmacology, molecular docking, and molecular dynamics simulation analysis reveal the molecular mechanism of halociline against gastric cancer. Molecular diversity (2024)
Somayeh Salarinejad, Soheila Seyfi, Seiko Hayashi, Setareh Moghimi, Mahsa Toolabi, Parham Taslimi, Loghman Firoozpour, Takeo Usui, Alireza Foroumadi
Design, synthesis, and biological evaluation of new biaryl derivatives of cycloalkyl diacetamide bearing chalcone moiety as type II c-MET kinase inhibitors. Molecular diversity (2024)
Mohammed Alrouji, Fahad A Alhumaydhi, Waleed Al Abdulmonem, Sharaf E Sharaf, Moyad Shahwan, Taghreed A Majrashi, Akhtar Atiya, Anas Shamsi
Correction: Identifying β-secretase 1 (BACE1) inhibitors from plant-based compounds: an approach targeting Alzheimer's therapeutics employing molecular docking and dynamics simulation. Molecular diversity (2024)
Samuel Attah Egu, Irfan Ali, Khalid Mohammed Khan, Sridevi Chigurupati, Urooj Qureshi, Uzma Salar, Zaheer Ul-Haq, Suliman A Almahmoud, Shatha Ghazi Felemban, Mohsin Ali, Muhammad Taha
Rhodanine-benzamides as potential hits for α-amylase enzyme inhibitors and radical (DPPH and ABTS) scavengers. Molecular diversity (2024)
null Shivakumar, P Dinesha, D Udayakumar
Structure-based drug design and characterization of novel pyrazine hydrazinylidene derivatives with a benzenesulfonate scaffold as noncovalent inhibitors of DprE1 tor tuberculosis treatment. Molecular diversity (2024)
Leila Hasani, Elham Ezzatzadeh, Zinatossadat Hossaini
Green synthesis and investigation of antioxidant and antibacterial activity of new derivatives of chromenoazepines employing CuO/TiO 2 @MWCNTs. Molecular diversity (2024)
Bhavya Banjan, Abel John Koshy, Haritha Kalath, Levin John, Sowmya Soman, Rajesh Raju, Amjesh Revikumar
Potential protein kinase inhibitors that target G-quadruplex DNA structures in the human telomeric regions. Molecular diversity (2024)
Anish Gomatam, Bhakti Umesh Hirlekar, Krishan Dev Singh, Upadhyayula Suryanarayana Murty, Vaibhav A Dixit
Improved QSAR models for PARP-1 inhibition using data balancing, interpretable machine learning, and matched molecular pair analysis. Molecular diversity (2024)
Wen Zhang, Mei-Ling Hu, Xiu-Yun Shi, Xiang-Long Chen, Xue Su, Hua-Zhao Qi, Li Yuan, Hui Zhang
Discovery of novel Akt1 inhibitors by an ensemble-based virtual screening method, molecular dynamics simulation, and in vitro biological activity testing. Molecular diversity (2024)
Komal Zia, Mohammad Nur-E-Alam, Aftab Ahmad, Zaheer Ul-Haq
Taming the cytokine storm: small molecule inhibitors targeting IL-6/IL-6α receptor. Molecular diversity (2024)
Yasir Ali, Azmat Ali Khan, Amer M Alanazi, Sidikov Akmal Abdikakharovich, Junaid Ali Shah, Zhi-Guang Ren, Saadullah Khattak
Identification of the myxobacterial secondary metabolites Aurachin A and Soraphinol A as promising inhibitors of thymidylate kinase of the Monkeypox virus. Molecular diversity (2024)
Minjie Zhang, Guifen Chen, Yafang Chen, Yi Sui, Yan Zhang, Wude Yang, Xiang Yu
Synthesis, biological activities and mechanism studies of 1,3,4-oxadiazole analogues of petiolide A as anticancer agents. Molecular diversity (2024)
Muhammad Shafiq, Zaid Anis Sherwani, Mamona Mushtaq, Mohammad Nur-E-Alam, Aftab Ahmad, Zaheer Ul-Haq
A deep learning-based theoretical protocol to identify potentially isoform-selective PI3Kα inhibitors. Molecular diversity (2024)
Emdormi Rymbai, Dhritiman Roy, Srikanth Jupudi, Venkatesan Srinivasadesikan
The identification of c-Abl inhibitors as potential agents for Parkinson's disease: a preliminary in silico approach. Molecular diversity (2024)
Jatin Jangra, Nilesh Gajanan Bajad, Ravi Singh, Ashok Kumar, Sushil Kumar Singh
Identification of novel potential cathepsin-B inhibitors through pharmacophore-based virtual screening, molecular docking, and dynamics simulation studies for the treatment of Alzheimer's disease. Molecular diversity (2024)
Jian Gao, Chao Liang, Jiacheng Yin, Ying Bai, Dong Hu
Discovery of Palbociclib as a potent c-Myc G4 stabilizer for lung cancer treatment using molecular docking, molecular dynamics simulation, and in vitro activity evaluation. Molecular diversity (2024)
Anastasiia Gryniukova, Petro O Borysko, Iryna Myziuk, Diana O Alieksieieva, Diana Hodyna, Ivan Semenyuta, Vasyl V Kovalishyn, Larysa Metelytsia, Sergiy P Rogalsky, Sergey O Tcherniuk
Anticancer activity features of imidazole-based ionic liquids and lysosomotropic detergents: in silico and in vitro studies. Molecular diversity (2024)
Burak Kuzu, M Abdullah Alagoz, Yeliz Demir, Ilhami Gulcin, Serdar Burmaoglu, Oztekin Algul
Structure-based inhibition of acetylcholinesterase and butyrylcholinesterase with 2-Aryl-6-carboxamide benzoxazole derivatives: synthesis, enzymatic assay, and in silico studies. Molecular diversity (2024)
Priya Dharshini Balaji, Subathra Selvam, Honglae Sohn, Thirumurthy Madhavan
MLASM: Machine learning based prediction of anticancer small molecules. Molecular diversity (2024)
Anjaneyulu Bendi, Anirudh Singh Bhathiwal, Aditi Tiwari, G B Dharma Rao, Mozhgan Afshari
Precision in stereochemistry: the integral role of catalytic asymmetric Biginelli reaction in crafting enantiomerically pure dihydropyrimidinones. Molecular diversity (2024)
Shanshan Jiang
Copper (II) complex supported on magnetic nanoparticles as a novel nanocatalyst for the synthesis of imidazo[1,2-a]pyridines. Molecular diversity (2024)
Yuanxiang Zhou, Zhiling Sun, Qing Zhou, Wei Zeng, Miaohe Zhang, Shuang Feng, Wei Xue
Novel flavonol derivatives containing benzoxazole as potential antiviral agents: design, synthesis, and biological evaluation. Molecular diversity (2024)
Mithun Rudrapal, Kevser Kübra Kirboga, Mohnad Abdalla, Siddhartha Maji
Explainable artificial intelligence-assisted virtual screening and bioinformatics approaches for effective bioactivity prediction of phenolic cyclooxygenase-2 (COX-2) inhibitors using PubChem molecular fingerprints. Molecular diversity (2024)

volume 28, number 1, 2024

Luca Banfi, Chiara Lambruschini
100 years of isocyanide-based multicomponent reactions. Molecular diversity 28 (1) (2024)