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Design, synthesis and biological evaluation of MNK-PROTACs Mol. Divers. (IF 3.8) Pub Date : 2024-03-18 Xue Sun, Qingyun Wu, Hong Bu, Yifeng Pei, Dezhong Guan, Shi Guo, Jinpei Zhou, Huibin Zhang
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In-silico identification and exploration of small molecule coumarin-1,2,3-triazole hybrids as potential EGFR inhibitors for targeting lung cancer Mol. Divers. (IF 3.8) Pub Date : 2024-03-12 Sunil Kumar, Iqra Ali, Faheem Abbas, Faiza Shafiq, Ashok Kumar Yadav, Manjunath D. Ghate, Deepak Kumar
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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 Mol. Divers. (IF 3.8) Pub Date : 2024-03-11 Sandeep Sankaran, Rahul Dubey, Anish Gomatam, Rishikesh Chakor, Ashwini Kshirsagar, Sathiyanarayanan Lohidasan
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Design, synthesis, and biological evaluation of new biaryl derivatives of cycloalkyl diacetamide bearing chalcone moiety as type II c-MET kinase inhibitors Mol. Divers. (IF 3.8) Pub Date : 2024-03-11
Abstract Many human cancers have been associated with the deregulation of the mesenchymal-epithelial transition factor tyrosine kinase (MET) receptor, a promising drug target for anticancer drug discovery. Herein, we report the discovery of a novel structure of potent chalcone-based derivatives type II c-Met inhibitors which are comparable to Foretinib (IC50 = 14 nM) as a potent reference drug. Based
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First report on chemometrics-driven multilayered lead prioritization in addressing oxysterol-mediated overexpression of G protein-coupled receptor 183 Mol. Divers. (IF 3.8) Pub Date : 2024-03-09
Abstract Contemporary research has convincingly demonstrated that upregulation of G protein-coupled receptor 183 (GPR183), orchestrated by its endogenous agonist, 7α,25-dihydroxyxcholesterol (7α,25-OHC), leads to the development of cancer, diabetes, multiple sclerosis, infectious, and inflammatory diseases. A recent study unveiled the cryo-EM structure of 7α,25-OHC bound GPR183 complex, presenting
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Screening inhibitors against the Ef-Tu of Fusobacterium nucleatum: a docking, ADMET and PBPK assessment study Mol. Divers. (IF 3.8) Pub Date : 2024-03-08 Ahmad Alzamami, Norah A. Alturki, Kanwal Khan, Zarrin Basharat, Mutaib M. Mashraqi
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Structure-based drug design and characterization of novel pyrazine hydrazinylidene derivatives with a benzenesulfonate scaffold as noncovalent inhibitors of DprE1 tor tuberculosis treatment Mol. Divers. (IF 3.8) Pub Date : 2024-03-06 Shivakumar, P. Dinesha, D. Udayakumar
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Rhodanine-benzamides as potential hits for α-amylase enzyme inhibitors and radical (DPPH and ABTS) scavengers Mol. Divers. (IF 3.8) Pub Date : 2024-03-06 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
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Computational discovery of novel FYN kinase inhibitors: a cheminformatics and machine learning-driven approach to targeted cancer and neurodegenerative therapy Mol. Divers. (IF 3.8) Pub Date : 2024-02-28 Dhanushya Gopal, Rajesh Muthuraj, Rex Devasahayam Arokia Balaya, Saptami Kanekar, Iqrar Ahmed, Jaikanth Chandrasekaran
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Green synthesis and investigation of antioxidant and antibacterial activity of new derivatives of chromenoazepines employing CuO/TiO2@MWCNTs Mol. Divers. (IF 3.8) Pub Date : 2024-02-25 Leila Hasani, Elham Ezzatzadeh, Zinatossadat Hossaini
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Multi-method computational evaluation of the inhibitors against leucine-rich repeat kinase 2 G2019S mutant for Parkinson's disease Mol. Divers. (IF 3.8) Pub Date : 2024-02-23 Ahmed Elhadi, Dan Zhao, Noman Ali, Fusheng Sun, Shijun Zhong
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Improved QSAR models for PARP-1 inhibition using data balancing, interpretable machine learning, and matched molecular pair analysis Mol. Divers. (IF 3.8) Pub Date : 2024-02-20 Anish Gomatam, Bhakti Umesh Hirlekar, Krishan Dev Singh, Upadhyayula Suryanarayana Murty, Vaibhav A. Dixit
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Investigation of bacterial DNA gyrase Inhibitor classification models and structural requirements utilizing multiple machine learning methods Mol. Divers. (IF 3.8) Pub Date : 2024-02-19 Guozheng Zhou, Yan Li
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Taming the cytokine storm: small molecule inhibitors targeting IL-6/IL-6α receptor Mol. Divers. (IF 3.8) Pub Date : 2024-02-17 Komal Zia, Mohammad Nur-e-Alam, Aftab Ahmad, Zaheer Ul-Haq
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Guanidine dicycloamine-based analogs: green chemistry synthesis, biological investigation, and molecular docking studies as promising antibacterial and antiglycation leads Mol. Divers. (IF 3.8) Pub Date : 2024-02-07
Abstract Dicyandiamide (DCD) reacted with amino acids 1a–f to produce biguanides 2 and 4 and guanidine pyrazolones 3, 5, 6, 7, and 8, according to the reaction. DCD exhibited the following reactions: imidodicarbonimidicdiamide 9, diazocan-2-ylguanidine 10, methyl biguanidylthion 11, N-carbamothioylimidodicarbonimidicdiamide 12, 2-guanidinebenzoimidazole 13a, 2-guanidinylbenzoxazole 13b, and 2-guanidinylbenzothiazol
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Diversifying the benzenesulfonamide scaffold for potential V-ATPase inhibitors: synthesis and insecticidal activity evaluation Mol. Divers. (IF 3.8) Pub Date : 2024-02-06 Hao Qian, Tao Guo, Jinyu Zhang, Yingkun Hu, Changzhao Wang, Keyin Yu, Wenjun Wu, Jiwen Zhang
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A deep learning-based theoretical protocol to identify potentially isoform-selective PI3Kα inhibitors Mol. Divers. (IF 3.8) Pub Date : 2024-02-02 Muhammad Shafiq, Zaid Anis Sherwani, Mamona Mushtaq, Mohammad Nur-e-Alam, Aftab Ahmad, Zaheer Ul-Haq
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Synthesis, biological activities and mechanism studies of 1,3,4-oxadiazole analogues of petiolide A as anticancer agents Mol. Divers. (IF 3.8) Pub Date : 2024-02-01
Abstract In order to develop new natural product-based anticancer agents, a series of 1,3,4-oxadiazole analogues based on petiolide A were prepared and evaluated for their anticancer activities by MTT method. The structures of all analogues were characterized by various spectral analyses, and B9 was further confirmed by X-ray crystallography. Among all the synthesized compounds, B1 displayed the most
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An overview of recent advancements in small molecules suppression of oncogenic signaling of K-RAS: an updated review Mol. Divers. (IF 3.8) Pub Date : 2024-01-30
Abstract RAS (rat sarcoma) oncoproteins are crucial for the growth of some human cancers, including lung, colorectal, and pancreatic adenocarcinomas. The RAS family contains three known human isoforms H(Harvey)-RAS, N(Neuroblastoma)-RAS, and K(Kirsten)-RAS. Mutations in RAS proteins cause up to ~ 30% of cancer cases. For almost 30 years, mutant proteins druggable pockets remained undiscovered, they
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Clustering of atoms relative to vector space in the Z-matrix coordinate system and ‘graphical fingerprint’ analysis of 3D pharmacophore structure Mol. Divers. (IF 3.8) Pub Date : 2024-01-28 Dilek Şeyma Kızılcan, Yahya Güzel, Burçin Türkmenoğlu
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The identification of c-Abl inhibitors as potential agents for Parkinson’s disease: a preliminary in silico approach Mol. Divers. (IF 3.8) Pub Date : 2024-01-25 Emdormi Rymbai, Dhritiman Roy, Srikanth Jupudi, Venkatesan Srinivasadesikan
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Copper (II) complex supported on magnetic nanoparticles as a novel nanocatalyst for the synthesis of imidazo[1,2-a]pyridines Mol. Divers. (IF 3.8) Pub Date : 2024-01-25
Abstract Research on the synthesis of imidazo[1,2-a]pyridines has gained great importance among synthetic chemists because there have been numerous reports of their biological and medicinal activities. In this respect, we fabricated CuCl2 immobilized on Fe3O4 nanoparticles modified with 1,10-phenanthroline-5,6-diol [Fe3O4@Diol/Phen-CuCl2] and investigated its catalytic activity for the preparation
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Sulfonamido, amido heterocyclic adducts of tetrazole derivatives as BACE1 inhibitors: in silico exploration Mol. Divers. (IF 3.8) Pub Date : 2024-01-25
Abstract Alzheimer’s disease is a neurodegenerative disorder accounting for 60–80% of dementia cases and is accompanied by a high mortality rate in patients above 70 years of age. The formation of senile plaques composed of amyloid-β protein is a hallmark of Alzheimer’s disease. Beta-site APP cleaving enzyme 1 (BACE1) is a proteolytic enzyme involved in the degradation of amyloid precursor protein
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Antidiabetic potential of thiazolidinedione derivatives with efficient design, molecular docking, structural activity relationship, and biological activity: an update review (2021–2023) Mol. Divers. (IF 3.8) Pub Date : 2024-01-23 Anchal Sharma, Nitish Kumar, Harmandeep Kaur Gulati, Rupali Rana, Jyoti, Aanchal Khanna, Muskan, Jatinder Vir Singh, Preet Mohinder Singh Bedi
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Design, synthesis, anti-mycobacterial activity, molecular docking and ADME analysis of spiroquinoxaline-1,2,4-oxadiazoles via [3 + 2] cycloaddition reaction under ultrasound irradiation Mol. Divers. (IF 3.8) Pub Date : 2024-01-23 Madhu Kanchrana, Rama Krishna Gamidi, Jyothi Kumari, Dharmarajan Sriram, Srinivas Basavoju
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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 Mol. Divers. (IF 3.8) Pub Date : 2024-01-22 Jian Gao, Chao Liang, Jiacheng Yin, Ying Bai, Dong Hu
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Anticancer activity features of imidazole-based ionic liquids and lysosomotropic detergents: in silico and in vitro studies Mol. Divers. (IF 3.8) Pub Date : 2024-01-22 Anastasiia Gryniukova, Petro Borysko, Iryna Myziuk, Diana Alieksieieva, Diana Hodyna, Ivan Semenyuta, Vasyl Kovalishyn, Larysa Metelytsia, Sergiy Rogalsky, Sergey Tcherniuk
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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 Mol. Divers. (IF 3.8) Pub Date : 2024-01-19 Hannah L. Hunt, Beatriz G. Goncalves, Mary A. Biggs, Mia I. Rico, Molly E. Murray, Charlotta G. Lebedenko, Ipsita A. Banerjee
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Discovery of novel Akt1 inhibitors by an ensemble-based virtual screening method, molecular dynamics simulation, and in vitro biological activity testing Mol. Divers. (IF 3.8) Pub Date : 2024-01-19 Wen Zhang, Mei-Ling Hu, Xiu-Yun Shi, Xiang-Long Chen, Xue Su, Hua-Zhao Qi, Li Yuan, Hui Zhang
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Medicinal chemistry perspective of JAK inhibitors: synthesis, biological profile, selectivity, and structure activity relationship Mol. Divers. (IF 3.8) Pub Date : 2024-01-18 Lalmohan Maji, Sindhuja Sengupta, Gurubasavaraja Swamy Purawarga Matada, Ghanshyam Teli, Gourab Biswas, Pronoy Kanti Das, Manjunatha Panduranga Mudgal
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Review on advancements of pyranopyrazole: synthetic routes and their medicinal applications Mol. Divers. (IF 3.8) Pub Date : 2024-01-18 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
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Deciphering neuroprotective mechanism of nitroxoline in cerebral ischemia: network pharmacology and molecular modeling-based investigations Mol. Divers. (IF 3.8) Pub Date : 2024-01-17 Namrata Vadak, Maheshkumar R. Borkar, Lokesh Kumar Bhatt
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Novel flavonol derivatives containing benzoxazole as potential antiviral agents: design, synthesis, and biological evaluation Mol. Divers. (IF 3.8) Pub Date : 2024-01-17 Yuanxiang Zhou, Zhiling Sun, Qing Zhou, Wei Zeng, Miaohe Zhang, Shuang Feng, Wei Xue
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Network-based drug repurposing identifies small molecule drugs as immune checkpoint inhibitors for endometrial cancer Mol. Divers. (IF 3.8) Pub Date : 2024-01-16 Faheem Ahmed, Anupama Samantasinghar, Wajid Ali, Kyung Hyun Choi
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Comprehensive computational investigation for ligand recognition and binding dynamics of SdiA: a degenerate LuxR -type receptor in Klebsiella pneumoniae Mol. Divers. (IF 3.8) Pub Date : 2024-01-12 Janki Panchal, Jignesh Prajapati, Milan Dabhi, Arun Patel, Sandip Patel, Rakesh Rawal, Meenu Saraf, Dweipayan Goswami
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Explainable artificial intelligence-assisted virtual screening and bioinformatics approaches for effective bioactivity prediction of phenolic cyclooxygenase-2 (COX-2) inhibitors using PubChem molecular fingerprints Mol. Divers. (IF 3.8) Pub Date : 2024-01-10 Mithun Rudrapal, Kevser Kübra Kirboga, Mohnad Abdalla, Siddhartha Maji
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Identification of the myxobacterial secondary metabolites Aurachin A and Soraphinol A as promising inhibitors of thymidylate kinase of the Monkeypox virus Mol. Divers. (IF 3.8) Pub Date : 2024-01-06 Yasir Ali, Azmat Ali Khan, Amer M. Alanazi, Sidikov Akmal Abdikakharovich, Junaid Ali Shah, Zhi-Guang Ren, Saadullah Khattak
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Organohalogen chalcones: design, synthesis, ADMET prediction, molecular dynamics study and inhibition effect on acetylcholinesterase and carbonic anhydrase Mol. Divers. (IF 3.8) Pub Date : 2024-01-03 Busra Ozturk Aydin, Derya Aktas Anil, Yeliz Demir, Mehmet Abdullah Alagoz
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Fluorinated 2-arylchroman-4-ones and their derivatives: synthesis, structure and antiviral activity Mol. Divers. (IF 3.8) Pub Date : 2023-12-28 Nadezhda Troshkova, Larisa Politanskaya, Irina Bagryanskaya, Igor Chuikov, Jiaying Wang, Polina Ilyina, Mikhail Mikhalski, Iana Esaulkova, Alexandrina Volobueva, Vladimir Zarubaev
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Deep learning algorithms applied to computational chemistry Mol. Divers. (IF 3.8) Pub Date : 2023-12-27 Abimael Guzman-Pando, Graciela Ramirez-Alonso, Carlos Arzate-Quintana, Javier Camarillo-Cisneros
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Design, synthesis, and pharmacological evaluation of indazole carboxamides of N-substituted pyrrole derivatives as soybean lipoxygenase inhibitors Mol. Divers. (IF 3.8) Pub Date : 2023-12-25 Vasiliki Lavrentaki, Antonios Kousaxidis, Panagiotis Theodosis-Nobelos, Georgios Papagiouvannis, Konstantinos Koutsopoulos, Ioannis Nicolaou
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Identification of molecular targets of Trigonelline for treating breast cancer through network pharmacology and bioinformatics-based prediction Mol. Divers. (IF 3.8) Pub Date : 2023-12-25 Hema Priya Manivannan, Vishnu Priya Veeraraghavan, Arul Prakash Francis
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Structure-based virtual screening against multiple Plasmodium falciparum kinases reveals antimalarial compounds Mol. Divers. (IF 3.8) Pub Date : 2023-12-21 Priya Godara, K. Sony Reddy, Welka Sahu, Biswajit Naik, Varshita Srivastava, Rusham Das, Ajay Mahor, Prateek Kumar, Rajanish Giri, Jivanage Anirudh, Harshita Tak, Hemanth Naick Banavath, Tarun Kumar Bhatt, Amit Kumar Goyal, Dhaneswar Prusty
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Synthesis, biological evaluation and molecular docking studies of novel 1,3,4-thiadiazoles as potential anticancer agents and human carbonic anhydrase inhibitors Mol. Divers. (IF 3.8) Pub Date : 2023-12-20 Sevgi Karakuş, Elif Başçıl, Fatih Tok, Ömer Erdoğan, Özge Çevik, Faika Başoğlu
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Ugi 5-center-4-component reaction of α-amino aldehydes and its application in synthesis of 2-oxopiperazines Mol. Divers. (IF 3.8) Pub Date : 2023-12-17 Marta Splandesci, Martyna Z. Wróbel, Izabela D. Madura, Maciej Dawidowski
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A novel strategy to bind pyrimidine sulfonamide derivatives with odd even chains: exploration of their design, synthesis and biological activity evaluation Mol. Divers. (IF 3.8) Pub Date : 2023-12-12 Meng Zhou, Ying Liu, Shuo Wang, Jiankang Feng, Huiyan Ni, Chichong Lu, Guofan Jin
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Synthesis of pyrano-pyrimidines: recent advances in catalysis by magnetically recoverable nanocatalysts Mol. Divers. (IF 3.8) Pub Date : 2023-12-09 Ali Noory Fajer, Hussein Ali Al-Bahrani, Abud Amir Hussan Kadhum, Mosstafa Kazemi
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Semi-synthesis and in vitro anti-cancer effects evaluation of novel xanthohumol derivatives Mol. Divers. (IF 3.8) Pub Date : 2023-12-08 Xiaolong Sun, Jie Chen, Di Huang, Feng Ding, Long Zhao, Hong-Mei Li, Xiang-Shu Wang, Yu-Xin Zhang, Cheng-Zhu Wu
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Rational design of FXR agonists: a computational approach for NASH therapy Mol. Divers. (IF 3.8) Pub Date : 2023-12-06 Akshata Gandhe, Sonia Kumari, Masilamani Elizabeth Sobhia
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Investigating catalytic pathways: a comparative review of homogeneous and heterogeneous catalysis for 3-aroylimidazo[1,2-a]pyridine synthesis Mol. Divers. (IF 3.8) Pub Date : 2023-12-03 Mohamed Moutaouakil, Othmane Roby, Said Tighadouini, Abdelmjid Cherif, Abdelmalik El Aatiaoui, Rafik Saddik
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High-throughput virtual screening of potential inhibitors of GPR52 using docking and biased sampling method for Huntington’s disease therapy Mol. Divers. (IF 3.8) Pub Date : 2023-12-01 Himanshi Gupta, Shakti Sahi
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Mycobacterial FtsZ and inhibitors: a promising target for the anti-tubercular drug development Mol. Divers. (IF 3.8) Pub Date : 2023-11-27 Yashodeep Shinde, Asama Pathan, Sampath Chinnam, Gajanan Rathod, Bhatu Patil, Mayur Dhangar, Bijo Mathew, Hoon Kim, Anand Mundada, Neelima Kukreti, Iqrar Ahmad, Harun Patel
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JAK2 inhibitors for the treatment of Philadelphia-negative myeloproliferative neoplasms: current status and future directions Mol. Divers. (IF 3.8) Pub Date : 2023-11-25 Xiaofeng Liu, Binyou Wang, Yuan Liu, Yang Yu, Ying Wan, Jianming Wu, Yiwei Wang
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An in-silico scaffold- hopping approach to design novel inhibitors against gp130: A potential therapeutic application in cancer and Covid-19 Mol. Divers. (IF 3.8) Pub Date : 2023-11-07 Alankar Roy, Ishani Paul, Shreya Luharuka, Sujay Ray
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An efficient one-pot synthesis and docking studies of bioactive new antiproliferative dispiro[oxindole/acenaphthylenone‒benzofuranone] pyrrolidine scaffolds Mol. Divers. (IF 3.8) Pub Date : 2023-11-08 Tushar R. Sutariya, Gaurangkumar C. Brahmbhatt, Hiralben D. Atara, Narsidas J. Parmar, RajniKant, Vivek K. Gupta, Irene Lagunes, José M. Padrón, Prashant R. Murumkar, Mayank Kumar Sharma, Mange Ram Yadav
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New tetrazolopyrrolidine-1,2,3-triazole analogues as potent anticancer agents: design, synthesis and molecular docking studies Mol. Divers. (IF 3.8) Pub Date : 2023-11-08 Siva Kumar Gandham, Amit A. Kudale, Tejeswara Rao Allaka, Kalyani Chepuri, Anjali Jha
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Green preparation of new pyrimidine triazole derivatives via one-pot multicomponent reactions of guanidine Mol. Divers. (IF 3.8) Pub Date : 2023-11-09 Nasrin Karami Hezarcheshmeh, Farideh Godarzbod, Media Noori Abdullah, Zinatossadat Hossaini
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An efficient eco-friendly, simple, and green synthesis of some new spiro-N-(4-sulfamoyl-phenyl)-1,3,4-thiadiazole-2-carboxamide derivatives as potential inhibitors of SARS-CoV-2 proteases: drug-likeness, pharmacophore, molecular docking, and DFT exploration Mol. Divers. (IF 3.8) Pub Date : 2023-11-09 Ahmed M. El-Saghier, Souhaila S. Enaili, Aly Abdou, Asmaa M. Kadry
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Exploration of phytochemical compounds against Marburg virus using QSAR, molecular dynamics, and free energy landscape Mol. Divers. (IF 3.8) Pub Date : 2023-11-05 Ali A. Rabaan, Muhammad A. Halwani, Mohammed Garout, Jawaher Alotaibi, Bashayer M. AlShehail, Nouf Alotaibi, Souad A. Almuthree, Ahmad A. Alshehri, Mohammed Abdulrahman Alshahrani, Basim Othman, Abdulaziz Alqahtani, Mohammed Alissa