Exploration of novel azole-quinoline hybrids as LdNMT inhibitors using in-silico approach; molecular docking, DFT, molecular dynamics simulations, MMGBSA and ADMET Firoj Hassan, Waseem Ahmad Ansari, Sabahat Yasmeen Sheikh, Mohammad Faheem Khan, Tabrez Faruqui, Iqbal Azad, Maqsood A. Siddiqui, Abdulaziz A. Al-Khedhairy, Abdul Rahman Khan, Malik Nasibullah Results in Chemistry, 2025 Leishmania donovani, the causative agent of visceral leishmaniasis (VL), is prevalent in Brazil, East Africa, and India. The treatment options for VL are currently limited and are often associated with adverse effects, highlighting the urgent need for the development of safer and more effective therapies. N-myristoyltransferase (NMT) is one of the few genetically proven therapeutic targets for the development of drugs against kinetoplastid parasitic protozoa. In this study, we performed high-throughput virtual screening (HTVS) of designed 108 azole-quinoline hybrid compounds using molecular docking against LdNMT. The molecular docking results indicated that compounds 47 and 50, two strong inhibitors, had binding energies of −9.02 and −8.13 kcal/mol, compared to control drug (DDD85646), which had a binding energy of −4.38 kcal/mol. Furthermore, these lead compounds were subjected to molecular dynamics (MD) simulations to determine the stability of the ligand with LdNMT under physiological conditions. Then, the stability of both complexes revalidated through the MMGBSA method that unfolded the free binding energy −100.83 kcal/mol, and −84.31 kcal/mol for compounds 47, and 50 respectively, which delivered reliable binding stability with the protein. Density functional theory (DFT) analysis was used to explore the chemical reactivity of the lead compounds. This study found that most of the compounds adhered to Lipinski's rule of five with minimal violations, and their ADMET properties were within acceptable ranges compared with the standard drug. The in silico results suggested that azole-quinoline hybrid, particularly compounds 47 and 50, could be promising inhibitors of LdNMT, potentially serving as effective therapeutic agents for VL treatment.
Identification and Evaluation of IGF1R and Its Associated Proteins as Targets and Design of Novel Inhibitors for Cancer Therapy Tabrez Faruqui, Aubaidah Akhtar, Farheen Showket, Mohd Jamal Dar, Yusuf Akhter Journal of Cellular Biochemistry, 2025 The insulin‐like growth factor 1 receptor (IGF1R) is a crucial receptor tyrosine kinase involved in cellular growth, survival, and metabolism. Abnormal overexpression and activation are common in various cancers and contribute to tumor development and resistance to treatment. The STRING database was used to analyze the protein–protein interaction network of IGF1R and was visualized using Cytoscape to identify the key associated proteins. We assessed IGF1R and its associated protein expression levels across pan‐cancer types and compared them to healthy controls using a TNMplot and cBioPortal. The objective of this study was to identify novel, low‐toxicity inhibitors targeting the IGF1R and its associated proteins (e.g., AKT1 and EGFR) with better pharmacokinetic profiles for effective cancer treatment, including brain cancer. We screened 693 million drug‐like compounds and selected the top 400 for toxicity analysis using ProTox‐II, which identified 83 nontoxic candidates. These were categorized as either blood–brain barrier (BBB) permeant or impermeant. Molecular docking studies with AutoDock Vina 4.1 were performed on 17 target proteins, including IGF1R, with the top three compounds. Subsequently, molecular dynamics simulations using Desmond were conducted on the two most promising candidates: two BBB permeants and two impermeants. Our study identified six nontoxic IGF1R inhibitors and 16 other target protein inhibitors. Docking and MD simulations confirmed the potential of these compounds in targeted therapies. Notably, both BBB‐permeant and ‐impermeant compounds in complex with the target proteins showed stability over 50 and 400 ns molecular simulation experiments, highlighting their potential in cancer therapy and suggesting the need for further in vitro and in vivo validation.
Identifying Potential Autophagy Modulators in Panch Phoron Spices (P5S): An In Silico approach Sana Parveen, Shoeb Ikhlas, Tabrez Faruqui, Adria Hasan, Aisha Khatoon, Mohd Saeed, Ali G. Alkhathami, Samra Siddiqui, Shahab Uddin, Snober S. Mir ACS Omega, 2025 Despite recent breakthroughs in diagnosis and treatment, cancer remains a worldwide health challenge with high mortality. Autophagy plays a major role in the progression and development. Starving cancer cells obtain nutrients through the upregulation of autophagy. Several compounds derived from natural sources, including animals, plants, and microorganisms, have been identified as potential novel anticancer drugs. Spices play an important role in human health and possess many medicinal properties. Our study aimed to identify potential autophagy modulators from panch phoron spices (P5S) through in silico approaches. Herein, we report a structure-based virtual screening of compounds isolated from P5S (i.e., cumin, fenugreek, fennel, black mustard, and black cumin) against the molecular targets of autophagy. Using various computational tools, we attempted to identify potential modulators of autophagy. Among all the screening results (such as binding energy, hydrogen bonding, drug-likeness, bioactivity, ADME properties, and toxicity), P5S, stigmasterol, and tigogenin showed the best drug-like properties and binding affinity toward the selected targets of autophagy. Furthermore, the stability of both complexes was evaluated by performing a 100 ns molecular dynamics simulation (MDS) using Schrodinger's Desmond Module. Our results provide insight into the efficacy of P5S components against cancer. Therefore, targeting autophagy using these molecules may be an effective and potential drug candidate for cancer treatment. In conclusion, stigmasterol and tigogenin may act as potential candidates for anticancer drugs by targeting autophagy.
Plant-based secondary metabolites as natural remedies: a comprehensive review on terpenes and their therapeutic applications Sheeba Khanam, Pooja Mishra, Tabrez Faruqui, Pravej Alam, Thamer Albalawi, Faiza Siddiqui, Zeeshan Rafi, Salman Khan Frontiers in Pharmacology, 2025 Terpenes are among the most diverse kinds of natural products because of their remarkable chemical variety. Numerous biological characteristics of terpenoids have been documented, including their antibacterial, antifungal, antiviral, antihyperglycemic, anti-inflammatory, and antiparasitic effects, as well as their cancer chemopreventive benefits. Additionally, terpenes are utilized in the manufacturing of organic solvents, varnishes, inks, adhesives, synthetic polymers, natural rubbers, cleaning supplies, biofuels, insecticides, and food and beverage items. Terpenes are therefore highly valued in modern medicine, pharmacy, nutraceuticals, cosmetics, and other fields. Plant oils, including terpenes, have been used to treat a variety of diseases without a full understanding of the roles or modes of action of particular bioactive substances. Many of these compounds are only present in nature in extremely small amounts; thus, methods such as metabolic engineering and synthetic biology are used to harvest them in large quantities in order to produce enough medicine. This comprehensive review aims to elucidate the biochemistry, phytochemical properties, and pharmacological activities of terpenes in metabolic disorders.
Sustainable synthesis of bakuchiol-mediated gold nanoparticles for drug delivery against bacterial strains and tumor microenvironments, and its in silico target proteins identification Pooja Mishra, Tabrez Faruqui, Sheeba Khanam, Mohd Khubaib, Irfan Ahmad, Mohd Saeed, Salman Khan Frontiers in Molecular Biosciences, 2024 IntroductionThe sustained synthesis of gold nanoparticles (GNPs) has gained significant attention in biomedical applications. In this study, we explored the antibacterial and anticancer potential of bakuchiol-mediated gold nanoparticles (Bak-GNPs). Bakuchiol, a natural compound found in Psoralea corylifolia seeds, serves as both a reducing and stabilizing agent for green synthesis of GNPs. Our objectives include network analysis, molecular docking, synthesis of GNPs, characterization, and antipathogenic and anticancer efficacy of Bak-GNPs against lung and liver cancers.MethodsProtein-protein interaction networks were analyzed to identify effective protein targets for bakuchiol in lung and liver cancers. A molecular docking study was performed to validate the efficacy of the target protein against lung and liver cancer. Furthermore, Bak-GNPs were synthesized using bakuchiol and characterized by various techniques such as UV-visible spectroscopy, dynamic light scattering (DLS), zeta potential transmission electron microscopy (TEM), and Fourier-transform infrared (FTIR) spectroscopy, and their potential against pathogens and lung and liver cancers.ResultsGNAI3 emerged as the most promising target, with a binding energy of −7.5 kcal/mol compared to PTGER3’s −6.9 kcal/mol, different characterization techniques revealed the successful synthesis of Bak-GNPs. Bak-GNPs exhibited potent antibacterial activity against both Gram-positive and Gram-negative bacteria, as confirmed by minimum inhibitory concentration (MIC) values. Bak-GNPs demonstrated significant anticancer effects on A549 (lung cancer) and HepG2 (liver cancer) cells, with IC50 values of 11.19 μg/mL and 6.6 μg/mL, respectively. Induction of apoptosis and inhibition of cell proliferation were observed in both the cell lines. The increased production of reactive oxygen species (ROS) contributes to its anticancer effects.DiscussionThis study highlights promising biomedical applications of bakuchiol-mediated GNPs. This green synthesis approach using bakuchiol provides a sustainable method for producing nanoparticles with enhanced biological activities. Further exploration of the pharmacological properties and mechanisms of Bak-GNPs is required to optimize their therapeutic efficacy for clinical use.
Targeting caspase pathway by novel N-Me aziridine derivatives for hepatocellular carcinoma drug discovery Pranesh Kumar, Tabrez Faruqui, Ajay K. Yadav, Dinesh Chandra, Saumya Verma, Sudipta Saha, Jawahar L. Jat, Yusuf Akhter Journal of Biomolecular Structure and Dynamics, 2024 Azaheterocycles are three-membered rings, known as aziridines, that occur naturally and have pharmaceutical applications.These compounds are present as several secondary metabolites produced by plants and microorganisms.Recent studies have demonstrated the effectiveness of aziridine derivatives (N-H/N-Me) as anticancer agents.We synthesized 18 compounds containing an N-Me enone aziridine group, the chemistry of which has been previously published. However, these compounds have drug-likeness properties; therefore, we aimed to demonstrate their drug-like properties using in silico and in vitro investigations.The molecular structures of the compounds were optimized using density functional theory (DFT). The ADMET parameters of the derivatives were calculated using SwissADME and PreADMET. Additionally, these derivatives were evaluated for their ability to bind to caspase-3 and caspase-9 and then subjected to molecular docking. The lead chemical AY128 maintained stable complexes with target proteins during molecular dynamics simulations, as evidenced by the root mean square deviation (RMSD) and root mean square fluctuation (RMSF) parameters. In vitro cytotoxicity and ELISA tests showed that the novel aziridine derivatives, especially AY128, had strong anticancer activity against HepG2 hepatocellular carcinoma cells.Our study suggests that AY128 may be a potential drug candidate for hepatocellular carcinoma through the caspase-3 and caspase-9-dependent apoptotic pathways.Communicated by Ramaswamy H. Sarma.
Green Synthesis of Zinc Oxide and Gold Nanoparticles Using Daucus carota Root Extract and Their Antibacterial and Anticancer Potential S Khanam, F Siddiqui, T Faruqui, T Nezam, I Khan, P Alam, T Albalawi, ... Journal of Inorganic and Organometallic Polymers and Materials, 1-18 , 2025 2025 Citations: 6
Plant-Based Secondary Metabolites as Natural Remedies: A Comprehensive review on Terpenes and Their Therapeutic Applications S Khanam, P Mishra, T Faruqui, P Alam, T Albalawi, D Zeeshan Rafi, ... Frontiers in Pharmacology 16, 1587215 , 2025 2025 Citations: 49
Exploration of novel azole-quinoline hybrids as LdNMT inhibitors using in-silico approach; molecular docking, DFT, molecular dynamics simulations, MMGBSA and ADMET F Hassan, WA Ansari, SY Sheikh, MF Khan, T Faruqui, I Azad, ... Results in Chemistry 15, 102303 , 2025 2025
Isolation of Potential Hydrocarbon-degrading Microorganisms to Enhance Biodegradation in Hydrocarbon-contaminated Soils M Waiz, T Faruqui, P Mishra, I Ahmad, AA Mahdi, MS Khan Journal of Academy of Biomedical Sciences 1 (2), 76-82 , 2025 2025
Association of VDR and TMPRSS2 gene polymorphisms with COVID-19 severity: a computational and clinical study S Verma, S Verma, Z Siddiqi, ST Raza, T Faruqui, AI Ansari, M Abbas, ... Molecular Biology Reports 52 (1), 327 , 2025 2025 Citations: 4
Identification and Evaluation of IGF1R and Its Associated Proteins as Targets and Design of Novel Inhibitors for Cancer Therapy T Faruqui, A Akhtar, F Showket, MJ Dar, Y Akhter Journal of Cellular Biochemistry 126 (3), e70008 , 2025 2025 Citations: 1
Identifying Potential Autophagy Modulators in Panch Phoron Spices (P5S): An In Silico approach S Parveen, S Ikhlas, T Faruqui, A Hasan, A Khatoon, M Saeed, ... ACS omega 10 (1), 871-884 , 2025 2025 Citations: 1
Targeting caspase pathway by novel N -Me aziridine derivatives for hepatocellular carcinoma drug discovery P Kumar, T Faruqui, AK Yadav, D Chandra, S Verma, S Saha, JL Jat, ... Journal of Biomolecular Structure and Dynamics 42 (23), 12981-12992 , 2024 2024 Citations: 10
Sustainable synthesis of bakuchiol-mediated gold nanoparticles for drug delivery against bacterial strains and tumor microenvironments, and its in silico target … P Mishra, T Faruqui, S Khanam, M Khubaib, I Ahmad, M Saeed, S Khan Frontiers in Molecular Biosciences 11, 1469107 , 2024 2024 Citations: 2
Exploring the Significance and Cutting-Edge Applications of Terpenes and Terpenoid-Derived Inorganic Nanoparticles P Mishra, S khan, Z Rafi, T Faruqui, S Mansoor, I Ahmad, I Ahmad, ... Science of Advanced Materials 16, pp. 665-681(17) , 2024 2024 Citations: 6
A review on potential therapeutic targets for the treatment of leishmaniasis SY Sheikh, F Hassan, D Shukla, S Bala, T Faruqui, Y Akhter, AR Khan, ... Parasitology international 100, 102863 , 2024 2024 Citations: 33
Antiproliferative activity of gold and silver nanoparticles fabricated using bark extract of Murraya koenigii P Mishra, T Faruqui, S Akhtar, I Nadeem, I Khan, SM Wabaidur, M Kazi, ... Journal of Drug Delivery Science and Technology 89, 105014 , 2023 2023 Citations: 15
Drug repositioning to discover novel Ornithine Decarboxylase inhibitors against Visceral Leishmaniasis SY Sheikh, WA Ansari, F Hassan, T Faruqui, MF Khan, Y Akhter, AR Khan, ... Journal of Molecular Recognition 36 (7), e3021 , 2023 2023 Citations: 22
RAGE inhibitors for targeted therapy of cancer: a comprehensive review T Faruqui, MS Khan, Y Akhter, S Khan, Z Rafi, M Saeed, I Han, EH Choi, ... International Journal of Molecular Sciences 24 (1), 266 , 2022 2022 Citations: 35
Differential gene expression analysis of RAGE‐S100A6 complex for target selection and the design of novel inhibitors for anticancer drug discovery T Faruqui, G Singh, S Khan, MS Khan, Y Akhter Journal of cellular biochemistry 124 (2), 205-220 , 2022 2022 Citations: 10
MOST CITED SCHOLAR PUBLICATIONS
Plant-Based Secondary Metabolites as Natural Remedies: A Comprehensive review on Terpenes and Their Therapeutic Applications S Khanam, P Mishra, T Faruqui, P Alam, T Albalawi, D Zeeshan Rafi, ... Frontiers in Pharmacology 16, 1587215 , 2025 2025 Citations: 49
RAGE inhibitors for targeted therapy of cancer: a comprehensive review T Faruqui, MS Khan, Y Akhter, S Khan, Z Rafi, M Saeed, I Han, EH Choi, ... International Journal of Molecular Sciences 24 (1), 266 , 2022 2022 Citations: 35
A review on potential therapeutic targets for the treatment of leishmaniasis SY Sheikh, F Hassan, D Shukla, S Bala, T Faruqui, Y Akhter, AR Khan, ... Parasitology international 100, 102863 , 2024 2024 Citations: 33
Drug repositioning to discover novel Ornithine Decarboxylase inhibitors against Visceral Leishmaniasis SY Sheikh, WA Ansari, F Hassan, T Faruqui, MF Khan, Y Akhter, AR Khan, ... Journal of Molecular Recognition 36 (7), e3021 , 2023 2023 Citations: 22
Antiproliferative activity of gold and silver nanoparticles fabricated using bark extract of Murraya koenigii P Mishra, T Faruqui, S Akhtar, I Nadeem, I Khan, SM Wabaidur, M Kazi, ... Journal of Drug Delivery Science and Technology 89, 105014 , 2023 2023 Citations: 15
Targeting caspase pathway by novel N -Me aziridine derivatives for hepatocellular carcinoma drug discovery P Kumar, T Faruqui, AK Yadav, D Chandra, S Verma, S Saha, JL Jat, ... Journal of Biomolecular Structure and Dynamics 42 (23), 12981-12992 , 2024 2024 Citations: 10
Differential gene expression analysis of RAGE‐S100A6 complex for target selection and the design of novel inhibitors for anticancer drug discovery T Faruqui, G Singh, S Khan, MS Khan, Y Akhter Journal of cellular biochemistry 124 (2), 205-220 , 2022 2022 Citations: 10
Green Synthesis of Zinc Oxide and Gold Nanoparticles Using Daucus carota Root Extract and Their Antibacterial and Anticancer Potential S Khanam, F Siddiqui, T Faruqui, T Nezam, I Khan, P Alam, T Albalawi, ... Journal of Inorganic and Organometallic Polymers and Materials, 1-18 , 2025 2025 Citations: 6
Exploring the Significance and Cutting-Edge Applications of Terpenes and Terpenoid-Derived Inorganic Nanoparticles P Mishra, S khan, Z Rafi, T Faruqui, S Mansoor, I Ahmad, I Ahmad, ... Science of Advanced Materials 16, pp. 665-681(17) , 2024 2024 Citations: 6
Association of VDR and TMPRSS2 gene polymorphisms with COVID-19 severity: a computational and clinical study S Verma, S Verma, Z Siddiqi, ST Raza, T Faruqui, AI Ansari, M Abbas, ... Molecular Biology Reports 52 (1), 327 , 2025 2025 Citations: 4
Sustainable synthesis of bakuchiol-mediated gold nanoparticles for drug delivery against bacterial strains and tumor microenvironments, and its in silico target … P Mishra, T Faruqui, S Khanam, M Khubaib, I Ahmad, M Saeed, S Khan Frontiers in Molecular Biosciences 11, 1469107 , 2024 2024 Citations: 2
Identification and Evaluation of IGF1R and Its Associated Proteins as Targets and Design of Novel Inhibitors for Cancer Therapy T Faruqui, A Akhtar, F Showket, MJ Dar, Y Akhter Journal of Cellular Biochemistry 126 (3), e70008 , 2025 2025 Citations: 1
Identifying Potential Autophagy Modulators in Panch Phoron Spices (P5S): An In Silico approach S Parveen, S Ikhlas, T Faruqui, A Hasan, A Khatoon, M Saeed, ... ACS omega 10 (1), 871-884 , 2025 2025 Citations: 1
Exploration of novel azole-quinoline hybrids as LdNMT inhibitors using in-silico approach; molecular docking, DFT, molecular dynamics simulations, MMGBSA and ADMET F Hassan, WA Ansari, SY Sheikh, MF Khan, T Faruqui, I Azad, ... Results in Chemistry 15, 102303 , 2025 2025
Isolation of Potential Hydrocarbon-degrading Microorganisms to Enhance Biodegradation in Hydrocarbon-contaminated Soils M Waiz, T Faruqui, P Mishra, I Ahmad, AA Mahdi, MS Khan Journal of Academy of Biomedical Sciences 1 (2), 76-82 , 2025 2025